LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -32.906 0) to (23.266 32.906 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93522 4.48679 4.05009 Created 266 atoms create_atoms CPU = 0.000310183 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93522 4.48679 4.05009 Created 266 atoms create_atoms CPU = 0.000157118 secs 266 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 11 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 527 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.747 | 5.747 | 5.747 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2089.3681 0 -2089.3681 43023.393 145 0 -2196.1465 0 -2196.1465 3551.677 Loop time of 2.12384 on 1 procs for 145 steps with 527 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 = -2089.36810137 -2196.14433771 -2196.14645611 Force two-norm initial, final = 156.241 0.23072 Force max component initial, final = 44.3495 0.06577 Final line search alpha, max atom move = 1 0.06577 Iterations, force evaluations = 145 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0686 | 2.0686 | 2.0686 | 0.0 | 97.40 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 1.58 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005087 | | | 0.24 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9553 ave 9553 max 9553 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: 314404 ave 314404 max 314404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314404 Ave neighs/atom = 596.592 Neighbor list builds = 5 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.748 | 5.748 | 5.748 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145 0 -2196.1465 0 -2196.1465 3551.677 6201.4301 170 0 -2199.3385 0 -2199.3385 -13249.004 6257.4584 Loop time of 0.216946 on 1 procs for 25 steps with 527 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2196.14645611 -2199.33724335 -2199.33850495 Force two-norm initial, final = 262.029 19.0837 Force max component initial, final = 246.986 15.3022 Final line search alpha, max atom move = 8.02562e-05 0.0012281 Iterations, force evaluations = 25 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00403 | | | 1.86 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9567 ave 9567 max 9567 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: 313420 ave 313420 max 313420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313420 Ave neighs/atom = 594.725 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.885 | 5.885 | 5.885 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2199.3385 0 -2199.3385 -13249.004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651 ave 9651 max 9651 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: 313942 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 595.715 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 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 -2199.3385 -2199.3385 22.979274 65.811957 4.1376797 -13249.004 -13249.004 -3869.729 -32918.219 -2959.0631 2.2065083 3117.7237 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651 ave 9651 max 9651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156971 ave 156971 max 156971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 595.715 Neighbor list builds = 0 Dangerous builds = 0 527 -2199.33850494737 eV 2.20650829205869 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02