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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -33.6201 0) to (11.8855 33.6201 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.89402 4.9437 4.07668 Created 138 atoms create_atoms CPU = 0.000566959 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.89402 4.9437 4.07668 Created 138 atoms create_atoms CPU = 0.000363827 secs 138 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 16 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 274 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -957.19934 0 -957.19934 89740.045 245 0 -1058.6699 0 -1058.6699 29161.783 Loop time of 1.10055 on 1 procs for 245 steps with 274 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -957.199338179 -1058.66889541 -1058.66992592 Force two-norm initial, final = 165.027 0.135809 Force max component initial, final = 35.9189 0.0223252 Final line search alpha, max atom move = 1 0.0223252 Iterations, force evaluations = 245 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 96.31 Neigh | 0.018659 | 0.018659 | 0.018659 | 0.0 | 1.70 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006259 | | | 0.57 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 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: 64502 ave 64502 max 64502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64502 Ave neighs/atom = 235.409 Neighbor list builds = 7 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 : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245 0 -1058.6699 0 -1058.6699 29161.783 3258.007 269 0 -1060.4372 0 -1060.4372 -2013.8046 3317.087 Loop time of 0.065769 on 1 procs for 24 steps with 274 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 = -1058.66992592 -1060.43699148 -1060.43721519 Force two-norm initial, final = 159.095 1.55415 Force max component initial, final = 158.844 1.02763 Final line search alpha, max atom move = 0.00175847 0.00180706 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061962 | 0.061962 | 0.061962 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0029 | | | 4.41 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3986 ave 3986 max 3986 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: 64514 ave 64514 max 64514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64514 Ave neighs/atom = 235.453 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.4372 0 -1060.4372 -2013.8046 Loop time of 2.14577e-06 on 1 procs for 0 steps with 274 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: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 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: 60892 ave 60892 max 60892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60892 Ave neighs/atom = 222.234 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) = 4.6 | 4.6 | 4.6 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 -1060.4372 -1060.4372 11.830577 67.240145 4.169868 -2013.8046 -2013.8046 494.06171 -6900.6737 365.19826 2.3418863 1925.1009 Loop time of 1.90735e-06 on 1 procs for 0 steps with 274 atoms 157.3% 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: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30446 ave 30446 max 30446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60892 ave 60892 max 60892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60892 Ave neighs/atom = 222.234 Neighbor list builds = 0 Dangerous builds = 0 274 -1060.43721518545 eV 2.3418862773604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01