LAMMPS (24 Dec 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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -40.858527 0.0000000) to (3.6110985 40.858527 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6110985 5.1068645 5.1068645 Created 66 atoms create_atoms CPU = 0.000 seconds 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6110985 5.1068645 5.1068645 Created 66 atoms create_atoms CPU = 0.000 seconds 66 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 124 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -520.16484 0 -520.16484 -13513.173 35 0 -524.91105 0 -524.91105 -49419.163 Loop time of 0.225649 on 1 procs for 35 steps with 124 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 = -520.164836054048 -524.910747349553 -524.911053276326 Force two-norm initial, final = 1.5644420 0.039402762 Force max component initial, final = 0.44843791 0.0056666442 Final line search alpha, max atom move = 1.0000000 0.0056666442 Iterations, force evaluations = 35 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22418 | 0.22418 | 0.22418 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009747 | 0.0009747 | 0.0009747 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004895 | | | 0.22 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137.00 ave 2137 max 2137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10488.0 ave 10488 max 10488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10488 Ave neighs/atom = 84.580645 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -524.91105 0 -524.91105 -49419.163 1506.9761 226 0 -527.25652 0 -527.25652 42196.926 1426.5478 Loop time of 0.950398 on 1 procs for 191 steps with 124 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 = -524.911053276325 -527.25623372068 -527.256524634261 Force two-norm initial, final = 52.932607 0.30533837 Force max component initial, final = 45.590572 0.24917096 Final line search alpha, max atom move = 0.0035399300 0.00088204778 Iterations, force evaluations = 191 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9398 | 0.9398 | 0.9398 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027477 | 0.0027477 | 0.0027477 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007852 | | | 0.83 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10664.0 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10664 Ave neighs/atom = 86.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.25652 0 -527.25652 42196.926 Loop time of 2.10002e-06 on 1 procs for 0 steps with 124 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036.00 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12896.0 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 104.00000 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) = 4.573 | 4.573 | 4.573 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 -527.25652 -527.25652 2.9554993 81.717054 5.9066706 42196.926 42196.926 157.88786 126109.21 323.67555 2.4677377 0.00068699562 Loop time of 2.20002e-06 on 1 procs for 0 steps with 124 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 124.000 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036.00 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6448.00 ave 6448 max 6448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12896.0 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 104.00000 Neighbor list builds = 0 Dangerous builds = 0 124 -527.256524634261 eV 2.46773771033369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01