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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -36.678 0) to (18.3376 36.678 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02532 4.02532 2.86385 Created 165 atoms create_atoms CPU = 0.000150919 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02532 4.02532 2.86385 Created 165 atoms create_atoms CPU = 4.00543e-05 secs 165 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 322 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 4.925 | 4.925 | 4.925 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1316.0728 0 -1316.0728 2257.1979 102 0 -1338.3589 0 -1338.3589 -24065.14 Loop time of 1.00135 on 1 procs for 102 steps with 322 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.07279701 -1338.35753391 -1338.35885135 Force two-norm initial, final = 30.2581 0.148627 Force max component initial, final = 14.3373 0.0426715 Final line search alpha, max atom move = 1 0.0426715 Iterations, force evaluations = 102 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98208 | 0.98208 | 0.98208 | 0.0 | 98.08 Neigh | 0.004415 | 0.004415 | 0.004415 | 0.0 | 0.44 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003101 | | | 0.31 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9047 ave 9047 max 9047 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: 191990 ave 191990 max 191990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191990 Ave neighs/atom = 596.242 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.925 | 4.925 | 4.925 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -1338.3589 0 -1338.3589 -24065.14 3852.3691 146 0 -1340.708 0 -1340.708 11138.877 3768.3132 Loop time of 0.193912 on 1 procs for 44 steps with 322 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1338.35885135 -1340.70744268 -1340.70803196 Force two-norm initial, final = 111.188 2.40805 Force max component initial, final = 111.187 1.38772 Final line search alpha, max atom move = 0.000691841 0.00096008 Iterations, force evaluations = 44 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18686 | 0.18686 | 0.18686 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005032 | | | 2.60 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9049 ave 9049 max 9049 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: 192178 ave 192178 max 192178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192178 Ave neighs/atom = 596.826 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1340.708 0 -1340.708 11138.877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 322 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: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8954 ave 8954 max 8954 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: 195696 ave 195696 max 195696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195696 Ave neighs/atom = 607.752 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) = 5.062 | 5.062 | 5.062 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 -1340.708 -1340.708 18.662223 73.356039 2.7526294 11138.877 11138.877 600.46206 32445.511 370.65879 2.3080234 220.50264 Loop time of 9.53674e-07 on 1 procs for 0 steps with 322 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: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8954 ave 8954 max 8954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97848 ave 97848 max 97848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195696 ave 195696 max 195696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195696 Ave neighs/atom = 607.752 Neighbor list builds = 0 Dangerous builds = 0 322 -1340.70803196194 eV 2.3080233586007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01