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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -53.4957 0) to (32.7568 53.4957 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95578 6.07859 6.58436 Created 1079 atoms create_atoms CPU = 0.00053215 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95578 6.07859 6.58436 Created 1079 atoms create_atoms CPU = 0.000408888 secs 1079 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 3 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2112 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7082.6485 0 -7082.6485 2596.9135 12 0 -7091.0459 0 -7091.0459 1920.4006 Loop time of 0.137926 on 1 procs for 12 steps with 2112 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7082.64846384 -7091.04137488 -7091.04589291 Force two-norm initial, final = 14.4916 0.120891 Force max component initial, final = 1.50518 0.00536043 Final line search alpha, max atom move = 1 0.00536043 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13564 | 0.13564 | 0.13564 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001164 | | | 0.84 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 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: 280704 ave 280704 max 280704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280704 Ave neighs/atom = 132.909 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -7091.0459 0 -7091.0459 1920.4006 34614.257 15 0 -7091.0897 0 -7091.0897 563.70045 34672.099 Loop time of 0.0349371 on 1 procs for 3 steps with 2112 atoms 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7091.04589291 -7091.08832444 -7091.08970009 Force two-norm initial, final = 51.4638 0.13975 Force max component initial, final = 48.4321 0.0353269 Final line search alpha, max atom move = 0.000101389 3.58175e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033651 | 0.033651 | 0.033651 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 2.95 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 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: 276096 ave 276096 max 276096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276096 Ave neighs/atom = 130.727 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.7 | 5.7 | 5.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7091.0897 0 -7091.0897 563.70045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 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: 274368 ave 274368 max 274368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274368 Ave neighs/atom = 129.909 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) = 5.7 | 5.7 | 5.7 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 -7091.0897 -7091.0897 32.818941 106.99131 9.8743168 563.70045 563.70045 -1.5285317 1694.262 -1.632066 2.7112266 927.66426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274368 ave 274368 max 274368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274368 Ave neighs/atom = 129.909 Neighbor list builds = 0 Dangerous builds = 0 2112 -7091.08970009333 eV 2.71122656831577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00