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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -46.186 0) to (32.6559 46.186 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04738 6.27168 5.13137 Created 650 atoms create_atoms CPU = 0.000380993 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04738 6.27168 5.13137 Created 650 atoms create_atoms CPU = 0.000271082 secs 650 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 25 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1272 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5295.6682 0 -5295.6682 -4102.4286 967 0 -5398.5279 0 -5398.5279 -43896.818 Loop time of 7.72739 on 1 procs for 967 steps with 1272 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 = -5295.66821526 -5398.52319509 -5398.52787963 Force two-norm initial, final = 16.5116 0.236635 Force max component initial, final = 5.89763 0.0500613 Final line search alpha, max atom move = 1 0.0500613 Iterations, force evaluations = 967 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4797 | 7.4797 | 7.4797 | 0.0 | 96.79 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 1.41 Comm | 0.084752 | 0.084752 | 0.084752 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05432 | | | 0.70 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 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: 194464 ave 194464 max 194464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194464 Ave neighs/atom = 152.881 Neighbor list builds = 23 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 : 967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 967 0 -5398.5279 0 -5398.5279 -43896.818 15478.72 1003 0 -5414.2902 0 -5414.2902 -4115.6051 15038.551 Loop time of 0.164978 on 1 procs for 36 steps with 1272 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5398.52787963 -5414.28995611 -5414.2901642 Force two-norm initial, final = 865.137 2.91137 Force max component initial, final = 858.734 1.751 Final line search alpha, max atom move = 0.000677875 0.00118696 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15738 | 0.15738 | 0.15738 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006007 | | | 3.64 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 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: 194664 ave 194664 max 194664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194664 Ave neighs/atom = 153.038 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.595 | 5.595 | 5.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5414.2902 0 -5414.2902 -4115.6051 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1272 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 | | 1.907e-06 | | |100.00 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 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: 203588 ave 203588 max 203588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203588 Ave neighs/atom = 160.053 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) = 5.595 | 5.595 | 5.595 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 -5414.2902 -5414.2902 32.870739 92.371981 4.9528623 -4115.6051 -4115.6051 -187.77537 -12005.661 -153.37876 2.3106198 4266.8521 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1272 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 | | 1.907e-06 | | |100.00 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101794 ave 101794 max 101794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203588 ave 203588 max 203588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203588 Ave neighs/atom = 160.053 Neighbor list builds = 0 Dangerous builds = 0 1272 -5414.28986093163 eV 2.31061981983107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07