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 -53.185929 0.0000000) to (43.423195 53.185929 8.8028028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3535446 5.0996760 5.8685352 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3535446 5.0996760 5.8685352 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 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 = 13 31 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, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 3471 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 = 13 31 3 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) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14701.177 0 -14701.177 3597.381 25 0 -14775.617 0 -14775.617 -8978.299 Loop time of 3.1563 on 1 procs for 25 steps with 3471 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 = -14701.1767891173 -14775.6047851591 -14775.6170321622 Force two-norm initial, final = 88.981564 0.40911936 Force max component initial, final = 14.211026 0.099837723 Final line search alpha, max atom move = 1.0000000 0.099837723 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1504 | 3.1504 | 3.1504 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026381 | 0.0026381 | 0.0026381 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003258 | | | 0.10 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878.00 ave 9878 max 9878 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: 458654.0 ave 458654 max 458654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458654 Ave neighs/atom = 132.13886 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -14775.617 0 -14775.617 -8978.299 40660.198 28 0 -14776.01 0 -14776.01 -2316.9096 40490.372 Loop time of 0.356825 on 1 procs for 3 steps with 3471 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 = -14775.6170321622 -14776.0060741224 -14776.0095738551 Force two-norm initial, final = 267.25073 8.0019174 Force max component initial, final = 194.38582 7.6524060 Final line search alpha, max atom move = 4.5043942e-05 0.00034469453 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35561 | 0.35561 | 0.35561 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002435 | 0.0002435 | 0.0002435 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009665 | | | 0.27 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9936.00 ave 9936 max 9936 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: 459894.0 ave 459894 max 459894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459894 Ave neighs/atom = 132.49611 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 = 13 31 3 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) = 6.680 | 6.680 | 6.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14776.01 0 -14776.01 -2316.9096 Loop time of 1.90001e-06 on 1 procs for 0 steps with 3471 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9936.00 ave 9936 max 9936 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: 460078.0 ave 460078 max 460078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460078 Ave neighs/atom = 132.54912 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) = 6.680 | 6.680 | 6.680 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 -14776.01 -14776.01 43.323783 106.37186 8.7861507 -2316.9096 -2316.9096 -90.441444 -7162.5149 302.2277 2.2879988 1633.9835 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3471 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: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9936.00 ave 9936 max 9936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230039.0 ave 230039 max 230039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460078.0 ave 460078 max 460078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460078 Ave neighs/atom = 132.54912 Neighbor list builds = 0 Dangerous builds = 0 3471 -14776.0095738551 eV 2.28799882859811 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03