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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -45.6384 0) to (9.12686 45.6384 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47611 5.47611 4.08165 Created 102 atoms create_atoms CPU = 0.000183105 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47611 5.47611 4.08165 Created 102 atoms create_atoms CPU = 5.60284e-05 secs 102 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 2 16 1 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -704.73344 0 -704.73344 289.9476 44 0 -706.99069 0 -706.99069 -3224.7899 Loop time of 0.21608 on 1 procs for 44 steps with 198 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -704.733444306 -706.990072852 -706.990686383 Force two-norm initial, final = 4.37949 0.0484748 Force max component initial, final = 2.17283 0.00768432 Final line search alpha, max atom move = 1 0.00768432 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2104 | 0.2104 | 0.2104 | 0.0 | 97.37 Neigh | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.94 Comm | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008135 | | | 0.38 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5789 ave 5789 max 5789 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: 84100 ave 84100 max 84100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84100 Ave neighs/atom = 424.747 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -706.99069 0 -706.99069 -3224.7899 3400.3037 47 0 -707.00554 0 -707.00554 203.87731 3387.8889 Loop time of 0.0178409 on 1 procs for 3 steps with 198 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -706.990686383 -707.005391107 -707.005535649 Force two-norm initial, final = 11.3339 0.0556552 Force max component initial, final = 8.3568 0.0138266 Final line search alpha, max atom move = 0.00257245 3.55682e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017154 | 0.017154 | 0.017154 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004883 | | | 2.74 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 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: 84208 ave 84208 max 84208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84208 Ave neighs/atom = 425.293 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -707.00554 0 -707.00554 203.87731 Loop time of 1.90735e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 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: 84248 ave 84248 max 84248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84248 Ave neighs/atom = 425.495 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) = 4.636 | 4.636 | 4.636 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 -707.00554 -707.00554 9.1147992 91.276742 4.0721327 203.87731 203.87731 -2.0724798 611.53178 2.1726253 2.542686 161.52061 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 atoms 1048576.0% 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42124 ave 42124 max 42124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84248 ave 84248 max 84248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84248 Ave neighs/atom = 425.495 Neighbor list builds = 0 Dangerous builds = 0 198 -707.005535648979 eV 2.54268601882645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00