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 = 3.52 3.52 3.52 Created orthogonal box = (0 -38.0781 0) to (12.6915 38.0781 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88136 4.88136 3.52 Created 158 atoms create_atoms CPU = 0.000196934 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88136 4.88136 3.52 Created 158 atoms create_atoms CPU = 7.29561e-05 secs 158 atoms in group lower Displacing atoms ... 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 310 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1345.7047 0 -1345.7047 39290.943 43 0 -1372.969 0 -1372.969 904.11178 Loop time of 0.0718999 on 1 procs for 43 steps with 310 atoms 111.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1345.70473183 -1372.96794832 -1372.96899736 Force two-norm initial, final = 48.3579 0.118817 Force max component initial, final = 19.9201 0.0225505 Final line search alpha, max atom move = 1 0.0225505 Iterations, force evaluations = 43 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068213 | 0.068213 | 0.068213 | 0.0 | 94.87 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 1.70 Comm | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008595 | | | 1.20 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 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: 40848 ave 40848 max 40848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40848 Ave neighs/atom = 131.768 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1372.969 0 -1372.969 904.11178 3402.2222 46 0 -1372.9772 0 -1372.9772 657.61133 3402.673 Loop time of 0.00482202 on 1 procs for 3 steps with 310 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 = -1372.96899736 -1372.9767512 -1372.97719307 Force two-norm initial, final = 6.33698 0.302282 Force max component initial, final = 5.05037 0.261175 Final line search alpha, max atom move = 0.000375714 9.81271e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044053 | 0.0044053 | 0.0044053 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003111 | | | 6.45 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 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: 40944 ave 40944 max 40944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40944 Ave neighs/atom = 132.077 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -1372.9772 0 -1372.9772 657.61133 Loop time of 1.90735e-06 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 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: 40924 ave 40924 max 40924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40924 Ave neighs/atom = 132.013 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 -1372.9772 -1372.9772 12.669495 76.156279 3.5265918 657.61133 657.61133 34.249957 1815.3772 123.20686 2.253613 148.76042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20462 ave 20462 max 20462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40924 ave 40924 max 40924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40924 Ave neighs/atom = 132.013 Neighbor list builds = 0 Dangerous builds = 0 310 -1372.97719307163 eV 2.25361297195155 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00