LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.5654 0) to (57.5613 57.5654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms create_atoms CPU = 0.000368834 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms create_atoms CPU = 0.000223875 secs 810 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1596 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.3339 0 -5334.3339 -2370.5703 196 0 -5352.6744 0 -5352.6744 -6949.4841 Loop time of 2.41431 on 1 procs for 196 steps with 1596 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 = -5334.33390183 -5352.67440641 -5352.67440641 Force two-norm initial, final = 10.4375 2.07966e-05 Force max component initial, final = 1.87097 1.42283e-06 Final line search alpha, max atom move = 1 1.42283e-06 Iterations, force evaluations = 196 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3568 | 2.3568 | 2.3568 | 0.0 | 97.62 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.87 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01335 | | | 0.55 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 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: 275924 ave 275924 max 275924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275924 Ave neighs/atom = 172.885 Neighbor list builds = 4 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -5352.6744 0 -5352.6744 -6949.4841 26839.659 1196 0 -5353.0092 0 -5353.0092 -1740.6802 26660.64 Loop time of 13.3516 on 1 procs for 1000 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5352.67440641 -5353.0092074 -5353.00920739 Force two-norm initial, final = 139.34 1.40031e-05 Force max component initial, final = 104.459 1.39623e-05 Final line search alpha, max atom move = 1 1.39623e-05 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3864 | | | 2.89 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 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: 276288 ave 276288 max 276288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276288 Ave neighs/atom = 173.113 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5353.0092 0 -5353.0092 -1740.6802 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 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: 276640 ave 276640 max 276640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276640 Ave neighs/atom = 173.333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.69 | 5.69 | 5.69 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 -5353.0092 -5353.0092 57.411684 115.13073 4.0334718 -1740.6802 -1740.6802 0.00083688662 -5222.0414 -4.7009437e-05 2.5664739 404.96257 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138320 ave 138320 max 138320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276640 ave 276640 max 276640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276640 Ave neighs/atom = 173.333 Neighbor list builds = 0 Dangerous builds = 0 1596 -5343.30646169939 eV 2.56647390467207 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15