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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -33.845149 0.0000000) to (41.448170 33.845149 7.0060194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7369337 4.3511514 4.6706796 Created 844 atoms create_atoms CPU = 0.001 seconds 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7369337 4.3511514 4.6706796 Created 844 atoms create_atoms CPU = 0.001 seconds 844 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 22 atoms, new total = 1666 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6981.6695 0 -6981.6695 12257.473 94 0 -7079.034 0 -7079.034 -6481.6634 Loop time of 14.3251 on 1 procs for 94 steps with 1666 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6981.66948230087 -7079.02697040423 -7079.03398203766 Force two-norm initial, final = 86.380350 0.34047484 Force max component initial, final = 12.876207 0.082862675 Final line search alpha, max atom move = 0.50268351 0.041653700 Iterations, force evaluations = 94 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.312 | 14.312 | 14.312 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060696 | 0.0060696 | 0.0060696 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007053 | | | 0.05 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829.00 ave 4829 max 4829 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: 95328.0 ave 95328 max 95328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95328 Ave neighs/atom = 57.219688 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -7079.034 0 -7079.034 -6481.6634 19656.361 97 0 -7079.2274 0 -7079.2274 395.86964 19580.034 Loop time of 0.314178 on 1 procs for 3 steps with 1666 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7079.03398203767 -7079.22686872134 -7079.22743770403 Force two-norm initial, final = 140.75467 1.8418263 Force max component initial, final = 105.78376 1.7401422 Final line search alpha, max atom move = 0.00014453062 0.00025150382 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31345 | 0.31345 | 0.31345 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001356 | 0.0001356 | 0.0001356 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005909 | | | 0.19 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 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: 95770.0 ave 95770 max 95770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95770 Ave neighs/atom = 57.484994 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7079.2274 0 -7079.2274 395.86964 Loop time of 2.09999e-06 on 1 procs for 0 steps with 1666 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: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 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: 95782.0 ave 95782 max 95782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95782 Ave neighs/atom = 57.492197 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) = 5.552 | 5.552 | 5.552 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 -7079.2274 -7079.2274 41.37651 67.690298 6.9909011 395.86964 395.86964 142.14453 1069.1313 -23.666899 2.2075009 1345.3177 Loop time of 2.1e-06 on 1 procs for 0 steps with 1666 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: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47891.0 ave 47891 max 47891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95782.0 ave 95782 max 95782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95782 Ave neighs/atom = 57.492197 Neighbor list builds = 0 Dangerous builds = 0 1666 -7079.22743770403 eV 2.20750092372491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15