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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -64.690719 0.0000000) to (45.740705 64.690719 5.0823006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2117007 5.9895486 5.0823006 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2117007 5.9895486 5.0823006 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 37 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.126 | 6.126 | 6.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10892.768 0 -10892.768 13790.536 238 0 -10985.394 0 -10985.394 -7534.424 Loop time of 32.8971 on 1 procs for 238 steps with 2576 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10892.7675434071 -10985.3843370327 -10985.3939699869 Force two-norm initial, final = 132.78547 0.29729452 Force max component initial, final = 31.416121 0.067952726 Final line search alpha, max atom move = 1.0000000 0.067952726 Iterations, force evaluations = 238 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.797 | 32.797 | 32.797 | 0.0 | 99.70 Neigh | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.12 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02562 | | | 0.08 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11377.0 ave 11377 max 11377 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: 341820.0 ave 341820 max 341820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341820 Ave neighs/atom = 132.69410 Neighbor list builds = 4 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -10985.394 0 -10985.394 -7534.424 30077.045 240 0 -10985.463 0 -10985.463 -4301.6259 30016.304 Loop time of 0.260639 on 1 procs for 2 steps with 2576 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 = -10985.3939699869 -10985.4616107929 -10985.4625938713 Force two-norm initial, final = 97.098642 3.9928165 Force max component initial, final = 74.671516 3.9706914 Final line search alpha, max atom move = 0.00010557865 0.00041922025 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25966 | 0.25966 | 0.25966 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002445 | 0.0002445 | 0.0002445 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007372 | | | 0.28 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11371.0 ave 11371 max 11371 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: 341576.0 ave 341576 max 341576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341576 Ave neighs/atom = 132.59938 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.267 | 6.267 | 6.267 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10985.463 0 -10985.463 -4301.6259 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2576 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11382.0 ave 11382 max 11382 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: 341648.0 ave 341648 max 341648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341648 Ave neighs/atom = 132.62733 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) = 6.267 | 6.267 | 6.267 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 -10985.463 -10985.463 45.70342 129.38144 5.0761745 -4301.6259 -4301.6259 211.77033 -13132.019 15.3715 2.3802997 3160.125 Loop time of 2.70002e-06 on 1 procs for 0 steps with 2576 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11382.0 ave 11382 max 11382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170824.0 ave 170824 max 170824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341648.0 ave 341648 max 341648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341648 Ave neighs/atom = 132.62733 Neighbor list builds = 0 Dangerous builds = 0 2576 -10985.4625938713 eV 2.38029973769305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33