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 = 3.52 3.52 3.52 Created orthogonal box = (0 -56.7618 0) to (28.3792 56.7618 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80263 4.80263 3.52 Created 521 atoms create_atoms CPU = 0.000298023 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80263 4.80263 3.52 Created 521 atoms create_atoms CPU = 0.000165939 secs 521 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1032 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4555.4154 0 -4555.4154 7310.21 36 0 -4577.0085 0 -4577.0085 -3174.3644 Loop time of 0.275781 on 1 procs for 36 steps with 1032 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4555.41543957 -4577.00450194 -4577.00845883 Force two-norm initial, final = 57.048 0.268397 Force max component initial, final = 18.8863 0.0820166 Final line search alpha, max atom move = 1 0.0820166 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26784 | 0.26784 | 0.26784 | 0.0 | 97.12 Neigh | 0.003072 | 0.003072 | 0.003072 | 0.0 | 1.11 Comm | 0.003051 | 0.003051 | 0.003051 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001814 | | | 0.66 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 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: 179596 ave 179596 max 179596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179596 Ave neighs/atom = 174.027 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -4577.0085 0 -4577.0085 -3174.3644 11340.407 38 0 -4577.028 0 -4577.028 -336.26378 11322.436 Loop time of 0.016118 on 1 procs for 2 steps with 1032 atoms 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4577.00845883 -4577.02795205 -4577.02801091 Force two-norm initial, final = 34.0578 0.292584 Force max component initial, final = 27.0094 0.0881724 Final line search alpha, max atom move = 0.00141337 0.000124621 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015474 | 0.015474 | 0.015474 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004683 | | | 2.91 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 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: 179620 ave 179620 max 179620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179620 Ave neighs/atom = 174.05 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4577.028 0 -4577.028 -336.26378 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 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: 179652 ave 179652 max 179652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179652 Ave neighs/atom = 174.081 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) = 5.18 | 5.18 | 5.18 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 -4577.028 -4577.028 28.351334 113.52366 3.5178717 -336.26378 -336.26378 6.2961982 -1005.0961 -9.9914078 2.2619831 414.80391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89826 ave 89826 max 89826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179652 ave 179652 max 179652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179652 Ave neighs/atom = 174.081 Neighbor list builds = 0 Dangerous builds = 0 1032 -4539.40932342973 eV 2.26198313029959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00