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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -47.7786 0) to (47.7745 47.7786 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23079 5.23079 4.08165 Created 550 atoms create_atoms CPU = 0.000294924 secs 550 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23079 5.23079 4.08165 Created 550 atoms create_atoms CPU = 0.000133038 secs 550 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 16 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1074 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3824.3929 0 -3824.3929 -4491.2765 268 0 -3833.4364 0 -3833.4364 -11711.242 Loop time of 6.75238 on 1 procs for 268 steps with 1074 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 = -3824.39291289 -3833.43644868 -3833.43644868 Force two-norm initial, final = 6.12947 3.57756e-07 Force max component initial, final = 1.71807 8.82365e-08 Final line search alpha, max atom move = 1 8.82365e-08 Iterations, force evaluations = 268 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6921 | 6.6921 | 6.6921 | 0.0 | 99.11 Neigh | 0.0074711 | 0.0074711 | 0.0074711 | 0.0 | 0.11 Comm | 0.03758 | 0.03758 | 0.03758 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0152 | | | 0.23 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 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: 453816 ave 453816 max 453816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453816 Ave neighs/atom = 422.547 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.264 | 6.264 | 6.264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268 0 -3833.4364 0 -3833.4364 -11711.242 18633.589 1268 0 -3834.1049 0 -3834.1049 -2084.0549 18434.335 Loop time of 27.7998 on 1 procs for 1000 steps with 1074 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 = -3833.43644868 -3834.10493899 -3834.10493899 Force two-norm initial, final = 174.571 0.00448989 Force max component initial, final = 125.725 0.00329341 Final line search alpha, max atom move = 1 0.00329341 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.252 | 27.252 | 27.252 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4129 | | | 1.49 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 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: 453812 ave 453812 max 453812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453812 Ave neighs/atom = 422.544 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.402 | 6.402 | 6.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3834.1049 0 -3834.1049 -2084.0549 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13056 ave 13056 max 13056 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: 455488 ave 455488 max 455488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455488 Ave neighs/atom = 424.104 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) = 6.402 | 6.402 | 6.402 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 -3834.1049 -3834.1049 47.552748 95.557255 4.0568429 -2084.0549 -2084.0549 -0.28490975 -6251.7212 -0.15857028 2.519471 808.76966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13056 ave 13056 max 13056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227744 ave 227744 max 227744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455488 ave 455488 max 455488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455488 Ave neighs/atom = 424.104 Neighbor list builds = 0 Dangerous builds = 0 1074 -3834.10493898795 eV 2.51947101804873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34