LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -47.8579 0) to (33.8384 47.8579 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34291 4.61756 4.48201 Created 458 atoms create_atoms CPU = 0.000701904 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34291 4.61756 4.48201 Created 458 atoms create_atoms CPU = 0.00050211 secs 458 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 = 11 30 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 = 11 30 2 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9732.0658 0 -9732.0658 -7025.4181 41 0 -9771.3043 0 -9771.3043 -13497.602 Loop time of 21.5391 on 1 procs for 41 steps with 904 atoms 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9732.06583674 -9771.29624921 -9771.30428581 Force two-norm initial, final = 65.8203 0.326708 Force max component initial, final = 21.6435 0.0485317 Final line search alpha, max atom move = 1 0.0485317 Iterations, force evaluations = 41 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 99.97 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Comm | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001984 | | | 0.01 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 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: 58052 ave 58052 max 58052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58052 Ave neighs/atom = 64.2168 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -9771.3043 0 -9771.3043 -13497.602 14516.656 45 0 -9771.5958 0 -9771.5958 -1790.0332 14450.788 Loop time of 1.84387 on 1 procs for 4 steps with 904 atoms 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9771.30428581 -9771.59358418 -9771.59578768 Force two-norm initial, final = 175.771 0.394782 Force max component initial, final = 136.769 0.0656105 Final line search alpha, max atom move = 0.000128694 8.44368e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8428 | 1.8428 | 1.8428 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008299 | | | 0.05 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 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: 58048 ave 58048 max 58048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58048 Ave neighs/atom = 64.2124 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 = 11 30 2 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) = 4.699 | 4.699 | 4.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9771.5958 0 -9771.5958 -1790.0332 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 atoms 314.6% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 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: 58064 ave 58064 max 58064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58064 Ave neighs/atom = 64.2301 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) = 4.699 | 4.699 | 4.699 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 -9771.5958 -9771.5958 33.735904 95.715846 4.4752298 -1790.0332 -1790.0332 -1.5421638 -5366.3701 -2.1872691 2.375992 741.56495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 atoms 314.6% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29032 ave 29032 max 29032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58064 ave 58064 max 58064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58064 Ave neighs/atom = 64.2301 Neighbor list builds = 0 Dangerous builds = 0 904 -4931.03224071274 eV 2.37599196023231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24