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 (17.690698 40.858527 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8968992 5.1068645 6.2546061 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8968992 5.1068645 6.2546061 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 6 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 26 atoms, new total = 766 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 = 6 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3143.7444 0 -3143.7444 39909.431 213 0 -3245.3335 0 -3245.3335 8113.1339 Loop time of 10.3062 on 1 procs for 213 steps with 766 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3143.74435500459 -3245.33033489859 -3245.33345125627 Force two-norm initial, final = 87.182795 0.18509633 Force max component initial, final = 15.168109 0.033692317 Final line search alpha, max atom move = 1.0000000 0.033692317 Iterations, force evaluations = 213 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 99.63 Neigh | 0.019797 | 0.019797 | 0.019797 | 0.0 | 0.19 Comm | 0.010509 | 0.010509 | 0.010509 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007683 | | | 0.07 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3986.00 ave 3986 max 3986 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: 76370.0 ave 76370 max 76370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76370 Ave neighs/atom = 99.699739 Neighbor list builds = 8 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -3245.3335 0 -3245.3335 8113.1339 9041.8568 226 0 -3246.308 0 -3246.308 -3998.9617 9105.2715 Loop time of 0.412388 on 1 procs for 13 steps with 766 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 = -3245.33345125627 -3246.30778885379 -3246.30797603946 Force two-norm initial, final = 162.41679 0.93497817 Force max component initial, final = 162.41372 0.53480778 Final line search alpha, max atom move = 0.00079666542 0.00042606286 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41078 | 0.41078 | 0.41078 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003352 | 0.0003352 | 0.0003352 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001275 | | | 0.31 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974.00 ave 3974 max 3974 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: 76452.0 ave 76452 max 76452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76452 Ave neighs/atom = 99.806789 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 = 6 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3246.308 0 -3246.308 -3998.9617 Loop time of 1.9e-06 on 1 procs for 0 steps with 766 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: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3960.00 ave 3960 max 3960 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: 76232.0 ave 76232 max 76232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76232 Ave neighs/atom = 99.519582 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) = 4.711 | 4.711 | 4.711 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 -3246.308 -3246.308 17.601142 81.717054 6.3305196 -3998.9617 -3998.9617 -20.10039 -11881.537 -95.247716 2.2868782 1539.2951 Loop time of 2.2e-06 on 1 procs for 0 steps with 766 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: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3960.00 ave 3960 max 3960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116.0 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76232.0 ave 76232 max 76232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76232 Ave neighs/atom = 99.519582 Neighbor list builds = 0 Dangerous builds = 0 766 -3246.30797603946 eV 2.28687823622613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11