LAMMPS (19 Mar 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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.8262 0) to (21.4113 42.8262 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05079 4.05079 3.52 Created 297 atoms create_atoms CPU = 0.000291109 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05079 4.05079 3.52 Created 297 atoms create_atoms CPU = 0.000176907 secs 297 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 7 26 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2588.8852 0 -2588.8852 6856.807 19 0 -2601.6038 0 -2601.6038 -1968.2408 Loop time of 0.0620308 on 1 procs for 19 steps with 587 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.88517276 -2601.60151715 -2601.60379633 Force two-norm initial, final = 20.9398 0.159767 Force max component initial, final = 7.09195 0.0347675 Final line search alpha, max atom move = 1 0.0347675 Iterations, force evaluations = 19 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060511 | 0.060511 | 0.060511 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005403 | | | 0.87 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948 ave 4948 max 4948 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: 77466 ave 77466 max 77466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77466 Ave neighs/atom = 131.969 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -2601.6038 0 -2601.6038 -1968.2408 6455.4333 21 0 -2601.6072 0 -2601.6072 -416.56322 6449.7733 Loop time of 0.00958395 on 1 procs for 2 steps with 587 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.60379633 -2601.60697188 -2601.60721116 Force two-norm initial, final = 9.87601 0.165161 Force max component initial, final = 8.07835 0.0329441 Final line search alpha, max atom move = 0.000985305 3.246e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090172 | 0.0090172 | 0.0090172 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004277 | | | 4.46 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948 ave 4948 max 4948 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: 77494 ave 77494 max 77494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77494 Ave neighs/atom = 132.017 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.651 | 4.651 | 4.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2601.6072 0 -2601.6072 -416.56322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948 ave 4948 max 4948 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: 77494 ave 77494 max 77494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77494 Ave neighs/atom = 132.017 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) = 4.651 | 4.651 | 4.651 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 -2601.6072 -2601.6072 21.408845 85.652336 3.517321 -416.56322 -416.56322 -6.7703493 -1243.1803 0.26093432 2.1978934 207.34411 Loop time of 1.19209e-06 on 1 procs for 0 steps with 587 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38747 ave 38747 max 38747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77494 ave 77494 max 77494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77494 Ave neighs/atom = 132.017 Neighbor list builds = 0 Dangerous builds = 0 587 -2601.60721116298 eV 2.19789335262942 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00