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 -51.1471 0) to (51.143 51.1471 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53778 5.53778 4.08165 Created 630 atoms create_atoms CPU = 0.000311852 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53778 5.53778 4.08165 Created 630 atoms create_atoms CPU = 0.000165939 secs 630 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 = 9 17 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 22 atoms, new total = 1238 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 = 9 17 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) = 6.715 | 6.715 | 6.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4408.5046 0 -4408.5046 -2010.8229 267 0 -4420.9463 0 -4420.9463 -7544.0983 Loop time of 7.50736 on 1 procs for 267 steps with 1238 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 = -4408.50462439 -4420.9462835 -4420.9462835 Force two-norm initial, final = 11.8226 2.47889e-06 Force max component initial, final = 2.29369 4.06486e-07 Final line search alpha, max atom move = 1 4.06486e-07 Iterations, force evaluations = 267 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4166 | 7.4166 | 7.4166 | 0.0 | 98.79 Neigh | 0.032301 | 0.032301 | 0.032301 | 0.0 | 0.43 Comm | 0.041287 | 0.041287 | 0.041287 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01713 | | | 0.23 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14498 ave 14498 max 14498 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: 525564 ave 525564 max 525564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525564 Ave neighs/atom = 424.527 Neighbor list builds = 3 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 : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.715 | 6.715 | 6.715 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267 0 -4420.9463 0 -4420.9463 -7544.0983 21353.701 1267 0 -4421.2773 0 -4421.2773 -1191.1384 21205.809 Loop time of 29.9862 on 1 procs for 1000 steps with 1238 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 = -4420.9462835 -4421.27734308 -4421.2773434 Force two-norm initial, final = 132.602 0.0426214 Force max component initial, final = 97.9624 0.0368394 Final line search alpha, max atom move = 0.0182982 0.000674095 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.392 | 29.392 | 29.392 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4478 | | | 1.49 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14505 ave 14505 max 14505 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: 525744 ave 525744 max 525744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525744 Ave neighs/atom = 424.672 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 = 9 17 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) = 6.853 | 6.853 | 6.853 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4421.2773 0 -4421.2773 -1191.1384 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14519 ave 14519 max 14519 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: 526316 ave 526316 max 526316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526316 Ave neighs/atom = 425.134 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) = 6.853 | 6.853 | 6.853 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 -4421.2773 -4421.2773 51.014373 102.29414 4.0636054 -1191.1384 -1191.1384 -0.89168773 -3569.7524 -2.7710436 2.5234655 834.88977 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263158 ave 263158 max 263158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526316 ave 526316 max 526316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526316 Ave neighs/atom = 425.134 Neighbor list builds = 0 Dangerous builds = 0 1238 -4421.27734340367 eV 2.52346546977396 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37