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 -48.7726 0) to (48.7686 48.7726 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7177 5.7177 4.05001 Created 582 atoms create_atoms CPU = 0.00030899 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7177 5.7177 4.05001 Created 582 atoms create_atoms CPU = 0.0001719 secs 582 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 = 13 26 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 20 atoms, new total = 1144 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 = 13 26 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) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3846.8277 0 -3846.8277 1939.2432 248 0 -3868.3421 0 -3868.3421 -7096.2557 Loop time of 1.40058 on 1 procs for 248 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3846.82770359 -3868.34214445 -3868.34214445 Force two-norm initial, final = 25.0242 1.75669e-06 Force max component initial, final = 5.17689 4.67936e-07 Final line search alpha, max atom move = 1 4.67936e-07 Iterations, force evaluations = 248 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 97.39 Neigh | 0.00385 | 0.00385 | 0.00385 | 0.0 | 0.27 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01266 | | | 0.90 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521 ave 7521 max 7521 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: 121440 ave 121440 max 121440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121440 Ave neighs/atom = 106.154 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248 0 -3868.3421 0 -3868.3421 -7096.2557 19266.482 1248 0 -3868.5712 0 -3868.5712 -2129.0766 19140.002 Loop time of 5.68765 on 1 procs for 1000 steps with 1144 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3868.34214445 -3868.57120577 -3868.57120599 Force two-norm initial, final = 90.6494 0.0404086 Force max component initial, final = 70.525 0.0272477 Final line search alpha, max atom move = 0.0803708 0.00218992 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3424 | 5.3424 | 5.3424 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0755 | 0.0755 | 0.0755 | 0.0 | 1.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2697 | | | 4.74 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 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: 120832 ave 120832 max 120832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120832 Ave neighs/atom = 105.622 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 = 13 26 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.5712 0 -3868.5712 -2129.0766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 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: 128924 ave 128924 max 128924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128924 Ave neighs/atom = 112.696 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) = 5.159 | 5.159 | 5.159 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 -3868.5712 -3868.5712 48.743869 97.545262 4.0254626 -2129.0766 -2129.0766 -1.387353 -6383.5753 -2.2670323 2.5396499 411.81123 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64462 ave 64462 max 64462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128924 ave 128924 max 128924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128924 Ave neighs/atom = 112.696 Neighbor list builds = 0 Dangerous builds = 0 1144 -3868.57120599446 eV 2.53964991742477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07