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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -56.7211 0) to (56.7171 56.7211 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31856 4.31856 4.04093 Created 789 atoms create_atoms CPU = 0.000299931 secs 789 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31856 4.31856 4.04093 Created 789 atoms create_atoms CPU = 0.000152111 secs 789 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 23 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1551 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.964 | 5.964 | 5.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6029.2518 0 -6029.2518 -2083.4016 197 0 -6043.6233 0 -6043.6233 -8491.4172 Loop time of 3.82933 on 1 procs for 197 steps with 1551 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6029.25178492 -6043.62325387 -6043.62325387 Force two-norm initial, final = 9.99714 4.43775e-05 Force max component initial, final = 2.2699 1.02531e-05 Final line search alpha, max atom move = 1 1.02531e-05 Iterations, force evaluations = 197 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7805 | 3.7805 | 3.7805 | 0.0 | 98.72 Neigh | 0.0068889 | 0.0068889 | 0.0068889 | 0.0 | 0.18 Comm | 0.028609 | 0.028609 | 0.028609 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01336 | | | 0.35 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13218 ave 13218 max 13218 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: 378538 ave 378538 max 378538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378538 Ave neighs/atom = 244.061 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.965 | 5.965 | 5.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -6043.6233 0 -6043.6233 -8491.4172 25999.8 1197 0 -6043.9643 0 -6043.9643 -3011.7941 25823.353 Loop time of 21.3514 on 1 procs for 1000 steps with 1551 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6043.62325387 -6043.96428107 -6043.96428107 Force two-norm initial, final = 141.182 0.00902113 Force max component initial, final = 100.386 0.00832874 Final line search alpha, max atom move = 0.433885 0.00361372 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.768 | 20.768 | 20.768 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13956 | 0.13956 | 0.13956 | 0.0 | 0.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4439 | | | 2.08 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13228 ave 13228 max 13228 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: 378828 ave 378828 max 378828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378828 Ave neighs/atom = 244.248 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.103 | 6.103 | 6.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6043.9643 0 -6043.9643 -3011.7941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 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: 380140 ave 380140 max 380140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380140 Ave neighs/atom = 245.093 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) = 6.103 | 6.103 | 6.103 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 -6043.9643 -6043.9643 56.521603 113.44229 4.0273851 -3011.7941 -3011.7941 0.51496471 -9035.9418 0.044424794 2.6178943 267.11228 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190070 ave 190070 max 190070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380140 ave 380140 max 380140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380140 Ave neighs/atom = 245.093 Neighbor list builds = 0 Dangerous builds = 0 1551 -6043.96428107483 eV 2.61789429608115 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25