LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -47.3037 0) to (33.4464 47.3037 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2465 4.17356 4.68343 Created 823 atoms create_atoms CPU = 0.000243902 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2465 4.17356 4.68343 Created 823 atoms create_atoms CPU = 0.00022006 secs 823 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 1600 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6181.7507 0 -6181.7507 -1182.8386 478 0 -6279.7965 0 -6279.7965 244006.22 Loop time of 8.12739 on 1 procs for 478 steps with 1600 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6181.75072227 -6279.79103978 -6279.79653729 Force two-norm initial, final = 13.483 0.493941 Force max component initial, final = 1.59978 0.0580703 Final line search alpha, max atom move = 0.655234 0.0380496 Iterations, force evaluations = 478 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9927 | 7.9927 | 7.9927 | 0.0 | 98.34 Neigh | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.47 Comm | 0.059974 | 0.059974 | 0.059974 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03635 | | | 0.45 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816 ave 9816 max 9816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304592 ave 304592 max 304592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304592 Ave neighs/atom = 190.37 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 478 0 -6279.7965 0 -6279.7965 244006.22 14819.675 722 0 -6363.4976 0 -6363.4976 7255.6428 16300.905 Loop time of 2.29501 on 1 procs for 244 steps with 1600 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6279.79653729 -6363.49269437 -6363.49761137 Force two-norm initial, final = 3047.6 11.904 Force max component initial, final = 2650.07 7.64019 Final line search alpha, max atom move = 9.17545e-05 0.000701022 Iterations, force evaluations = 244 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1996 | 2.1996 | 2.1996 | 0.0 | 95.84 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.93 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05755 | | | 2.51 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277472 ave 277472 max 277472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277472 Ave neighs/atom = 173.42 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6363.4976 0 -6363.4976 7255.6428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276876 ave 276876 max 276876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276876 Ave neighs/atom = 173.048 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) = 5.706 | 5.706 | 5.706 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 -6363.4976 -6363.4976 36.586695 94.607345 4.7093793 7255.6428 7255.6428 -315.93017 22837.955 -755.09597 2.2767938 3360.9283 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1600 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138438 ave 138438 max 138438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276876 ave 276876 max 276876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276876 Ave neighs/atom = 173.048 Neighbor list builds = 0 Dangerous builds = 0 1600 -6363.49761137147 eV 2.27679384164893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10