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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -54.5878 0) to (38.5968 54.5878 5.11228) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09424 6.22451 5.11228 Created 916 atoms create_atoms CPU = 0.000735044 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09424 6.22451 5.11228 Created 916 atoms create_atoms CPU = 0.000616074 secs 916 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6365.3181 0 -6365.3181 9492.1555 33 0 -6415.2865 0 -6415.2865 -2856.0482 Loop time of 0.279054 on 1 procs for 33 steps with 1816 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6365.31807481 -6415.28018812 -6415.28648318 Force two-norm initial, final = 64.5953 0.257208 Force max component initial, final = 16.0639 0.0261336 Final line search alpha, max atom move = 1 0.0261336 Iterations, force evaluations = 33 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2653 | 0.2653 | 0.2653 | 0.0 | 95.07 Neigh | 0.0080569 | 0.0080569 | 0.0080569 | 0.0 | 2.89 Comm | 0.0033531 | 0.0033531 | 0.0033531 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002346 | | | 0.84 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9688 ave 9688 max 9688 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: 257440 ave 257440 max 257440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257440 Ave neighs/atom = 141.762 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -6415.2865 0 -6415.2865 -2856.0482 21542.272 35 0 -6415.3031 0 -6415.3031 -1155.0411 21515.772 Loop time of 0.0308299 on 1 procs for 2 steps with 1816 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6415.28648318 -6415.30309175 -6415.30310031 Force two-norm initial, final = 38.1828 0.332581 Force max component initial, final = 27.9282 0.19284 Final line search alpha, max atom move = 0.00381858 0.000736376 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029589 | 0.029589 | 0.029589 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009239 | | | 3.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9680 ave 9680 max 9680 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: 257344 ave 257344 max 257344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257344 Ave neighs/atom = 141.709 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.724 | 5.724 | 5.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6415.3031 0 -6415.3031 -1155.0411 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9680 ave 9680 max 9680 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: 257432 ave 257432 max 257432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257432 Ave neighs/atom = 141.758 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) = 5.724 | 5.724 | 5.724 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 -6415.3031 -6415.3031 38.571401 109.17557 5.1093547 -1155.0411 -1155.0411 14.350409 -3473.8128 -5.6608297 2.3750098 662.18186 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128716 ave 128716 max 128716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257432 ave 257432 max 257432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257432 Ave neighs/atom = 141.758 Neighbor list builds = 0 Dangerous builds = 0 1816 -6415.31218030743 eV 2.3750098326827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00