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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -38.9354 0) to (19.4659 38.9354 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69867 4.69867 3.61473 Created 233 atoms create_atoms CPU = 0.000174046 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69867 4.69867 3.61473 Created 233 atoms create_atoms CPU = 5.29289e-05 secs 233 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 29 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 453 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1587.524 0 -1587.524 -3937.6292 39 0 -1593.8026 0 -1593.8026 -17403.793 Loop time of 0.0451062 on 1 procs for 39 steps with 453 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.5239615 -1593.80113819 -1593.80261443 Force two-norm initial, final = 7.59126 0.109194 Force max component initial, final = 4.53229 0.0306678 Final line search alpha, max atom move = 1 0.0306678 Iterations, force evaluations = 39 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042773 | 0.042773 | 0.042773 | 0.0 | 94.83 Neigh | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 1.49 Comm | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006151 | | | 1.36 Nlocal: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2787 ave 2787 max 2787 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: 24318 ave 24318 max 24318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24318 Ave neighs/atom = 53.6821 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1593.8026 0 -1593.8026 -17403.793 5479.3098 46 0 -1594.1314 0 -1594.1314 -6043.7558 5432.1322 Loop time of 0.00631213 on 1 procs for 7 steps with 453 atoms 158.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.80261443 -1594.13044796 -1594.13136123 Force two-norm initial, final = 62.7853 0.323712 Force max component initial, final = 49.3742 0.140925 Final line search alpha, max atom move = 0.00030091 4.24059e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057728 | 0.0057728 | 0.0057728 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004106 | | | 6.50 Nlocal: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2787 ave 2787 max 2787 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: 24330 ave 24330 max 24330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24330 Ave neighs/atom = 53.7086 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1576.094 0 1576.094 -6043.7558 Loop time of 9.53674e-07 on 1 procs for 0 steps with 453 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: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2787 ave 2787 max 2787 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: 24330 ave 24330 max 24330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24330 Ave neighs/atom = 53.7086 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) = 4.588 | 4.588 | 4.588 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 1576.094 -1594.1314 19.347417 77.870894 3.6055554 -6043.7558 -6043.7558 4.9792565 -18124.691 -11.555712 2.3163524 174.43211 Loop time of 9.53674e-07 on 1 procs for 0 steps with 453 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: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2787 ave 2787 max 2787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24330 ave 24330 max 24330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24330 Ave neighs/atom = 53.7086 Neighbor list builds = 0 Dangerous builds = 0 453 1576.09397611039 eV 2.31635235785495 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00