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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -54.1841 0) to (27.0905 54.1841 3.1707) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.08213 4.08213 3.1707 Created 293 atoms create_atoms CPU = 0.000166893 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.08213 4.08213 3.1707 Created 293 atoms create_atoms CPU = 7.08103e-05 secs 293 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 580 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6257.4733 0 -6257.4733 -2732.566 32 0 -6269.9667 0 -6269.9667 -5274.2834 Loop time of 5.18655 on 1 procs for 32 steps with 580 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6257.47330763 -6269.96183769 -6269.96670322 Force two-norm initial, final = 18.34 0.209124 Force max component initial, final = 7.1357 0.0211151 Final line search alpha, max atom move = 1 0.0211151 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1843 | 5.1843 | 5.1843 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008557 | | | 0.02 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260 ave 4260 max 4260 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: 37236 ave 37236 max 37236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37236 Ave neighs/atom = 64.2 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -6269.9667 0 -6269.9667 -5274.2834 9308.3683 34 0 -6269.9973 0 -6269.9973 -429.182 9291.3253 Loop time of 0.484955 on 1 procs for 2 steps with 580 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6269.96670322 -6269.99715496 -6269.99728529 Force two-norm initial, final = 46.8431 0.218792 Force max component initial, final = 34.9657 0.0262737 Final line search alpha, max atom move = 0.000665495 1.7485e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48446 | 0.48446 | 0.48446 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000376 | | | 0.08 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 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: 37120 ave 37120 max 37120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37120 Ave neighs/atom = 64 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6269.9973 0 -6269.9973 -429.182 Loop time of 1.90735e-06 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 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: 37124 ave 37124 max 37124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37124 Ave neighs/atom = 64.0069 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) = 4.635 | 4.635 | 4.635 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 -6269.9973 -6269.9973 27.06187 108.36822 3.168239 -429.182 -429.182 2.625874 -1286.3945 -3.7773752 2.4560094 264.78499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18562 ave 18562 max 18562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37124 ave 37124 max 37124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37124 Ave neighs/atom = 64.0069 Neighbor list builds = 0 Dangerous builds = 0 580 -1789.94930102135 eV 2.45600941866514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06