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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -48.7154 0) to (48.7114 48.7154 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36723 4.36723 4.04526 Created 582 atoms create_atoms CPU = 0.000274897 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36723 4.36723 4.04526 Created 582 atoms create_atoms CPU = 0.000124931 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1142 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3873.2501 0 -3873.2501 -2315.5326 174 0 -3883.53 0 -3883.53 -7040.398 Loop time of 1.54772 on 1 procs for 174 steps with 1142 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3873.25009207 -3883.53002475 -3883.53002475 Force two-norm initial, final = 13.9082 2.47636e-05 Force max component initial, final = 4.4227 3.75552e-06 Final line search alpha, max atom move = 1 3.75552e-06 Iterations, force evaluations = 174 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5237 | 1.5237 | 1.5237 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009171 | | | 0.59 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7863 ave 7863 max 7863 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: 158644 ave 158644 max 158644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158644 Ave neighs/atom = 138.918 Neighbor list builds = 0 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -3883.53 0 -3883.53 -7040.398 19198.766 1174 0 -3883.7957 0 -3883.7957 -1497.2735 19066.361 Loop time of 8.68363 on 1 procs for 1000 steps with 1142 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3883.53002475 -3883.79567724 -3883.79567733 Force two-norm initial, final = 105.247 0.0325211 Force max component initial, final = 80.7687 0.0245052 Final line search alpha, max atom move = 0.188915 0.00462939 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3285 | 8.3285 | 8.3285 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080168 | 0.080168 | 0.080168 | 0.0 | 0.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2749 | | | 3.17 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 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: 162292 ave 162292 max 162292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162292 Ave neighs/atom = 142.112 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3883.7957 0 -3883.7957 -1497.2735 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 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: 163136 ave 163136 max 163136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163136 Ave neighs/atom = 142.851 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) = 5.184 | 5.184 | 5.184 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 -3883.7957 -3883.7957 48.590523 97.430847 4.0273536 -1497.2735 -1497.2735 -1.1085556 -4488.662 -2.0500919 2.5547048 317.90914 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81568 ave 81568 max 81568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163136 ave 163136 max 163136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163136 Ave neighs/atom = 142.851 Neighbor list builds = 0 Dangerous builds = 0 1142 -3883.79567733175 eV 2.55470481919539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10