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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -57.8071 0) to (28.9017 57.8071 3.70049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21179 5.21179 3.70049 Created 490 atoms create_atoms CPU = 0.000213861 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21179 5.21179 3.70049 Created 490 atoms create_atoms CPU = 0.000108004 secs 490 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 43 2 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 975 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1415.1179 0 -1415.1179 15353.662 129 0 -1463.5893 0 -1463.5893 -889.77794 Loop time of 0.112733 on 1 procs for 129 steps with 975 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1415.11785672 -1463.5880025 -1463.58925906 Force two-norm initial, final = 39.1425 0.106643 Force max component initial, final = 11.2097 0.0208079 Final line search alpha, max atom move = 1 0.0208079 Iterations, force evaluations = 129 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10209 | 0.10209 | 0.10209 | 0.0 | 90.56 Neigh | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 1.15 Comm | 0.0055888 | 0.0055888 | 0.0055888 | 0.0 | 4.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003768 | | | 3.34 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 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: 52620 ave 52620 max 52620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52620 Ave neighs/atom = 53.9692 Neighbor list builds = 1 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -1463.5893 0 -1463.5893 -889.77794 12364.994 133 0 -1463.6513 0 -1463.6513 -155.25263 12356.62 Loop time of 0.00345898 on 1 procs for 4 steps with 975 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1463.58925906 -1463.65064636 -1463.65133599 Force two-norm initial, final = 34.0682 1.20416 Force max component initial, final = 31.9816 0.942463 Final line search alpha, max atom move = 0.000371553 0.000350174 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028329 | 0.0028329 | 0.0028329 | 0.0 | 81.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 4.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004773 | | | 13.80 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 52606 ave 52606 max 52606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52606 Ave neighs/atom = 53.9549 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.707 | 4.707 | 4.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1463.6513 0 -1463.6513 -155.25263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 52606 ave 52606 max 52606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52606 Ave neighs/atom = 53.9549 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) = 4.707 | 4.707 | 4.707 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 -1463.6513 -1463.6513 28.814669 115.61428 3.7091516 -155.25263 -155.25263 95.592382 -683.83749 122.48721 2.3525922 99.010128 Loop time of 1.19209e-06 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26303 ave 26303 max 26303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52606 ave 52606 max 52606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52606 Ave neighs/atom = 53.9549 Neighbor list builds = 0 Dangerous builds = 0 975 -1463.65133598879 eV 2.35259216737554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00