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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -36.290130 0.0000000) to (8.5529936 36.290130 4.0319198) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7516631 4.0319198 4.0319198 Created 110 atoms create_atoms CPU = 0.000 seconds 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7516631 4.0319198 4.0319198 Created 110 atoms create_atoms CPU = 0.000 seconds 110 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 = 3 23 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 6 atoms, new total = 214 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 = 3 23 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -893.50589 0 -893.50589 31712.804 30 0 -909.79299 0 -909.79299 -4623.5048 Loop time of 0.152505 on 1 procs for 30 steps with 214 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 = -893.505889867062 -909.792270310458 -909.792985048886 Force two-norm initial, final = 71.301554 0.10263442 Force max component initial, final = 28.191283 0.029373625 Final line search alpha, max atom move = 1.0000000 0.029373625 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15134 | 0.15134 | 0.15134 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000776 | 0.000776 | 0.000776 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003929 | | | 0.26 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622.00 ave 2622 max 2622 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: 23520.0 ave 23520 max 23520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23520 Ave neighs/atom = 109.90654 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -909.79299 0 -909.79299 -4623.5048 2502.9291 33 0 -909.80764 0 -909.80764 290.67002 2495.5749 Loop time of 0.0159812 on 1 procs for 3 steps with 214 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 = -909.792985048886 -909.807431009564 -909.807635331219 Force two-norm initial, final = 12.596992 0.15824088 Force max component initial, final = 11.284745 0.094177782 Final line search alpha, max atom move = 0.00095578449 9.0013663e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01565 | 0.01565 | 0.01565 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.38e-05 | 7.38e-05 | 7.38e-05 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002572 | | | 1.61 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654.00 ave 2654 max 2654 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: 23504.0 ave 23504 max 23504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23504 Ave neighs/atom = 109.83178 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 = 3 23 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -909.80764 0 -909.80764 290.67002 Loop time of 2.20002e-06 on 1 procs for 0 steps with 214 atoms 136.4% 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: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654.00 ave 2654 max 2654 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: 23512.0 ave 23512 max 23512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23512 Ave neighs/atom = 109.86916 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) = 4.553 | 4.553 | 4.553 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 -909.80764 -909.80764 8.5473097 72.580259 4.0227464 290.67002 290.67002 60.422612 768.20145 43.386002 2.3289207 204.89528 Loop time of 2.30002e-06 on 1 procs for 0 steps with 214 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654.00 ave 2654 max 2654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11756.0 ave 11756 max 11756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23512.0 ave 23512 max 23512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23512 Ave neighs/atom = 109.86916 Neighbor list builds = 0 Dangerous builds = 0 214 -909.807635331219 eV 2.32892070918411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00