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 = 2.86 2.86 2.86 Created orthogonal box = (0 -41.6451 0) to (20.8211 41.6451 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.53566 3.53566 2.86 Created 213 atoms create_atoms CPU = 0.000158072 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.53566 3.53566 2.86 Created 213 atoms create_atoms CPU = 4.00543e-05 secs 213 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 = 8 31 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 8 atoms, new total = 418 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 = 8 31 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -624.73973 0 -624.73973 3465.9845 55 0 -634.87501 0 -634.87501 -7566.7947 Loop time of 0.0325499 on 1 procs for 55 steps with 418 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -624.739730018 -634.87442546 -634.875011751 Force two-norm initial, final = 23.0144 0.0757741 Force max component initial, final = 10.6821 0.0130017 Final line search alpha, max atom move = 1 0.0130017 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029776 | 0.029776 | 0.029776 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001019 | | | 3.13 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 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: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 57.2344 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -634.87501 0 -634.87501 -7566.7947 4959.7948 61 0 -634.97287 0 -634.97287 578.49989 4927.608 Loop time of 0.00348401 on 1 procs for 6 steps with 418 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 = -634.875011751 -634.972863279 -634.972870541 Force two-norm initial, final = 41.0211 0.119466 Force max component initial, final = 32.0839 0.035402 Final line search alpha, max atom move = 0.00329286 0.000116574 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028105 | 0.0028105 | 0.0028105 | 0.0 | 80.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 4.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005176 | | | 14.86 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 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: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 57.5311 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 = 8 31 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -634.97287 0 -634.97287 578.49989 Loop time of 1.19209e-06 on 1 procs for 0 steps with 418 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: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 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: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 57.5311 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) = 4.576 | 4.576 | 4.576 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 -634.97287 -634.97287 20.778666 83.290172 2.8472443 578.49989 578.49989 5.86473 1718.1756 11.459357 2.3424316 210.13043 Loop time of 1.19209e-06 on 1 procs for 0 steps with 418 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: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12024 ave 12024 max 12024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 57.5311 Neighbor list builds = 0 Dangerous builds = 0 418 -634.9728705409 eV 2.34243156783835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00