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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -44.5091 0) to (11.1264 44.5091 3.51847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45056 4.45056 3.51847 Created 162 atoms create_atoms CPU = 0.000277996 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45056 4.45056 3.51847 Created 162 atoms create_atoms CPU = 0.000135899 secs 162 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1354.5714 0 -1354.5714 2419.5128 52 0 -1367.0639 0 -1367.0639 -17028.677 Loop time of 0.16892 on 1 procs for 52 steps with 316 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1354.5714306 -1367.06288188 -1367.06385433 Force two-norm initial, final = 31.3877 0.0980491 Force max component initial, final = 11.508 0.0152267 Final line search alpha, max atom move = 1 0.0152267 Iterations, force evaluations = 52 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16314 | 0.16314 | 0.16314 | 0.0 | 96.58 Neigh | 0.001724 | 0.001724 | 0.001724 | 0.0 | 1.02 Comm | 0.0029824 | 0.0029824 | 0.0029824 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001075 | | | 0.64 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 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: 62576 ave 62576 max 62576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62576 Ave neighs/atom = 198.025 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1367.0639 0 -1367.0639 -17028.677 3484.8782 57 0 -1367.1912 0 -1367.1912 -2428.8159 3459.5327 Loop time of 0.014818 on 1 procs for 5 steps with 316 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1367.06385433 -1367.19094938 -1367.19118418 Force two-norm initial, final = 50.1899 1.01201 Force max component initial, final = 36.5975 0.709454 Final line search alpha, max atom move = 0.0122284 0.00867546 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013919 | 0.013919 | 0.013919 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000643 | | | 4.34 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 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: 62712 ave 62712 max 62712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62712 Ave neighs/atom = 198.456 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1367.1912 0 -1367.1912 -2428.8159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 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: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 198.57 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) = 4.621 | 4.621 | 4.621 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 -1367.1912 -1367.1912 11.087952 89.018187 3.5049946 -2428.8159 -2428.8159 -299.39939 -7314.3511 327.30287 2.2040744 155.82718 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31374 ave 31374 max 31374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 198.57 Neighbor list builds = 0 Dangerous builds = 0 316 -1367.19118418048 eV 2.20407443431732 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00