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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -75.3386 0) to (75.3345 75.3386 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66098 5.66098 4.05001 Created 1386 atoms create_atoms CPU = 0.000492096 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66098 5.66098 4.05001 Created 1386 atoms create_atoms CPU = 0.00039196 secs 1386 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 20 40 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 20 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9234.9686 0 -9234.9686 218.90006 403 0 -9260.1807 0 -9260.1807 -5098.6219 Loop time of 5.03648 on 1 procs for 403 steps with 2738 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9234.96860156 -9260.18071282 -9260.18071282 Force two-norm initial, final = 27.6942 4.06265e-05 Force max component initial, final = 5.2398 7.83229e-06 Final line search alpha, max atom move = 1 7.83229e-06 Iterations, force evaluations = 403 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9178 | 4.9178 | 4.9178 | 0.0 | 97.64 Neigh | 0.009047 | 0.009047 | 0.009047 | 0.0 | 0.18 Comm | 0.066278 | 0.066278 | 0.066278 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0433 | | | 0.86 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15325 ave 15325 max 15325 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: 309800 ave 309800 max 309800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309800 Ave neighs/atom = 113.148 Neighbor list builds = 1 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 : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 403 0 -9260.1807 0 -9260.1807 -5098.6219 45972.466 1403 0 -9260.4804 0 -9260.4804 -1392.1563 45747.044 Loop time of 13.4767 on 1 procs for 1000 steps with 2738 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 = -9260.18071282 -9260.48042987 -9260.48043009 Force two-norm initial, final = 163.036 0.0385171 Force max component initial, final = 124.366 0.03005 Final line search alpha, max atom move = 0.0460353 0.00138336 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 1.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.583 | | | 4.33 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15327 ave 15327 max 15327 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: 287708 ave 287708 max 287708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287708 Ave neighs/atom = 105.08 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 20 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 9.563 | 9.563 | 9.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9260.4804 0 -9260.4804 -1392.1563 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15327 ave 15327 max 15327 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: 315132 ave 315132 max 315132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315132 Ave neighs/atom = 115.096 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) = 9.563 | 9.563 | 9.563 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 -9260.4804 -9260.4804 75.284904 150.67719 4.0328087 -1392.1563 -1392.1563 1.0517333 -4177.0688 -0.45188995 2.5198374 986.88711 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2738 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 | | 1.192e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15327 ave 15327 max 15327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157566 ave 157566 max 157566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315132 ave 315132 max 315132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315132 Ave neighs/atom = 115.096 Neighbor list builds = 0 Dangerous builds = 0 2738 -9260.48043008511 eV 2.51983743823085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18