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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -52.3658 0) to (30.2311 52.3658 6.99714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.47809 6.23354 6.99714 Created 676 atoms create_atoms CPU = 0.000490904 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.47809 6.23354 6.99714 Created 676 atoms create_atoms CPU = 0.000386953 secs 676 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 18 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.742 | 6.742 | 6.742 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3767.8167 0 -3767.8167 2132.6215 46 0 -3812.1501 0 -3812.1501 -6190.8072 Loop time of 0.903768 on 1 procs for 46 steps with 1328 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3767.81667134 -3812.14643445 -3812.15008543 Force two-norm initial, final = 30.4894 0.182699 Force max component initial, final = 5.84857 0.0255906 Final line search alpha, max atom move = 1 0.0255906 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88599 | 0.88599 | 0.88599 | 0.0 | 98.03 Neigh | 0.009438 | 0.009438 | 0.009438 | 0.0 | 1.04 Comm | 0.005666 | 0.005666 | 0.005666 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002673 | | | 0.30 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11180 ave 11180 max 11180 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: 543568 ave 543568 max 543568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543568 Ave neighs/atom = 409.313 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.743 | 6.743 | 6.743 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3812.1501 0 -3812.1501 -6190.8072 22153.986 49 0 -3812.1877 0 -3812.1877 -4565.5743 22105.249 Loop time of 0.0613999 on 1 procs for 3 steps with 1328 atoms 114.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3812.15008543 -3812.18735082 -3812.18766878 Force two-norm initial, final = 41.0705 0.196212 Force max component initial, final = 37.6868 0.025325 Final line search alpha, max atom move = 0.000296582 7.51093e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06006 | 0.06006 | 0.06006 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009716 | | | 1.58 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11276 ave 11276 max 11276 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: 522856 ave 522856 max 522856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522856 Ave neighs/atom = 393.717 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.881 | 6.881 | 6.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3812.1877 0 -3812.1877 -4565.5743 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11276 ave 11276 max 11276 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: 531528 ave 531528 max 531528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531528 Ave neighs/atom = 400.247 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) = 6.881 | 6.881 | 6.881 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 -3812.1877 -3812.1877 30.175872 104.73162 6.9945171 -4565.5743 -4565.5743 -1.2645221 -13694.707 -0.75120603 2.5652805 1021.6482 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11276 ave 11276 max 11276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265764 ave 265764 max 265764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531528 ave 531528 max 531528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531528 Ave neighs/atom = 400.247 Neighbor list builds = 0 Dangerous builds = 0 1328 -3812.18766878423 eV 2.56528049169196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01