LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -50.6496 0) to (25.3233 50.6496 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.28547 4.28547 3.14096 Created 261 atoms create_atoms CPU = 0.000411034 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.28547 4.28547 3.14096 Created 261 atoms create_atoms CPU = 0.000177145 secs 261 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 18 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3353.3616 0 -3353.3616 35312.259 74 0 -3461.4093 0 -3461.4093 -15027.327 Loop time of 1.04935 on 1 procs for 74 steps with 515 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 = -3353.36162644 -3461.40619967 -3461.40927469 Force two-norm initial, final = 211.918 0.302829 Force max component initial, final = 87.5346 0.0488149 Final line search alpha, max atom move = 0.948486 0.0463002 Iterations, force evaluations = 74 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 97.54 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 1.20 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003039 | | | 0.29 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471 ave 9471 max 9471 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: 209180 ave 209180 max 209180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209180 Ave neighs/atom = 406.175 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3461.4093 0 -3461.4093 -15027.327 8057.2838 102 0 -3464.842 0 -3464.842 24051.688 7944.1213 Loop time of 0.276387 on 1 procs for 28 steps with 515 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 = -3461.40927469 -3464.83996145 -3464.84198784 Force two-norm initial, final = 239.141 3.07587 Force max component initial, final = 238.839 1.31202 Final line search alpha, max atom move = 0.000320886 0.000421008 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2677 | 0.2677 | 0.2677 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021305 | 0.0021305 | 0.0021305 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006552 | | | 2.37 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9101 ave 9101 max 9101 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: 208934 ave 208934 max 208934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208934 Ave neighs/atom = 405.697 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3464.842 0 -3464.842 24051.688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 atoms 314.6% 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10168 ave 10168 max 10168 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: 211600 ave 211600 max 211600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211600 Ave neighs/atom = 410.874 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) = 5.493 | 5.493 | 5.493 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 -3464.842 -3464.842 25.67594 101.29929 3.0543101 24051.688 24051.688 -213.22419 72110.979 257.30857 2.5674758 372.43745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 atoms 314.6% 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105800 ave 105800 max 105800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211600 ave 211600 max 211600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211600 Ave neighs/atom = 410.874 Neighbor list builds = 0 Dangerous builds = 0 515 -3464.84198783714 eV 2.56747578660846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01