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 -33.6201 0) to (16.8086 33.6201 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95496 3.95496 2.88265 Created 137 atoms create_atoms CPU = 0.000141144 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95496 3.95496 2.88265 Created 137 atoms create_atoms CPU = 3.60012e-05 secs 137 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 = 4 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 5 atoms, new total = 269 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 = 4 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1003.7342 0 -1003.7342 22852.095 69 0 -1037.1202 0 -1037.1202 -7590.2967 Loop time of 0.173185 on 1 procs for 69 steps with 269 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1003.73419363 -1037.11927629 -1037.12022449 Force two-norm initial, final = 67.9858 0.129597 Force max component initial, final = 26.6533 0.0300904 Final line search alpha, max atom move = 1 0.0300904 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16554 | 0.16554 | 0.16554 | 0.0 | 95.58 Neigh | 0.0029163 | 0.0029163 | 0.0029163 | 0.0 | 1.68 Comm | 0.0034986 | 0.0034986 | 0.0034986 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001232 | | | 0.71 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4644 ave 4644 max 4644 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: 63474 ave 63474 max 63474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63474 Ave neighs/atom = 235.963 Neighbor list builds = 2 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1037.1202 0 -1037.1202 -7590.2967 3258.007 96 0 -1038.0197 0 -1038.0197 13848.112 3215.3377 Loop time of 0.0479741 on 1 procs for 27 steps with 269 atoms 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1037.12022449 -1038.01870667 -1038.01967353 Force two-norm initial, final = 61.8655 1.451 Force max component initial, final = 61.7325 0.882055 Final line search alpha, max atom move = 0.0012619 0.00111306 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044568 | 0.044568 | 0.044568 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002539 | | | 5.29 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 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: 63586 ave 63586 max 63586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63586 Ave neighs/atom = 236.379 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 = 4 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) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1038.0197 0 -1038.0197 13848.112 Loop time of 2.14577e-06 on 1 procs for 0 steps with 269 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 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: 63616 ave 63616 max 63616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63616 Ave neighs/atom = 236.491 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) = 4.597 | 4.597 | 4.597 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 -1038.0197 -1038.0197 17.044736 67.240145 2.8054831 13848.112 13848.112 -271.77987 41388.36 427.75505 2.313127 201.76889 Loop time of 1.90735e-06 on 1 procs for 0 steps with 269 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 | | 1.907e-06 | | |100.00 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31808 ave 31808 max 31808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63616 ave 63616 max 63616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63616 Ave neighs/atom = 236.491 Neighbor list builds = 0 Dangerous builds = 0 269 -1038.01967353061 eV 2.31312697462595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00