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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -32.6163 0) to (4.07668 32.6163 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07668 4.07668 2.88265 Created 34 atoms create_atoms CPU = 0.000169039 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07668 4.07668 2.88265 Created 34 atoms create_atoms CPU = 3.00407e-05 secs 34 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 1 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 0 atoms, new total = 68 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 1 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -141.83773 0 -141.83773 481041.21 29 0 -260.56162 0 -260.56162 124464.23 Loop time of 0.0156169 on 1 procs for 29 steps with 68 atoms 128.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -141.837725816 -260.561394039 -260.561615484 Force two-norm initial, final = 22.1418 0.0554106 Force max component initial, final = 6.0945 0.0121733 Final line search alpha, max atom move = 1 0.0121733 Iterations, force evaluations = 29 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014676 | 0.014676 | 0.014676 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 4.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00021 | | | 1.34 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232 ave 3232 max 3232 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: 18264 ave 18264 max 18264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18264 Ave neighs/atom = 268.588 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -260.56162 0 -260.56162 124464.23 766.5919 270 0 -264.87537 0 -264.87537 -21095.317 835.87464 Loop time of 0.0853229 on 1 procs for 241 steps with 68 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -260.561615484 -264.875158203 -264.87537018 Force two-norm initial, final = 61.8022 0.108953 Force max component initial, final = 61.4462 0.0890442 Final line search alpha, max atom move = 0.00499995 0.000445217 Iterations, force evaluations = 241 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072596 | 0.072596 | 0.072596 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037048 | 0.0037048 | 0.0037048 | 0.0 | 4.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009022 | | | 10.57 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232 ave 3232 max 3232 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: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 258 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 = 1 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -264.87537 0 -264.87537 -21095.317 Loop time of 1.19209e-06 on 1 procs for 0 steps with 68 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 | | 1.192e-06 | | |100.00 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 224 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) = 4.552 | 4.552 | 4.552 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 -264.87537 -264.87537 3.5818888 65.232695 3.577369 -21095.317 -21095.317 -101.13607 -63396.625 211.81001 2.5311803 2.1701232e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7616 ave 7616 max 7616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15232 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 68 -264.875370179502 eV 2.53118034765216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00