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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -42.2929 0) to (51.793 42.2929 9.87654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59184 6.1511 6.58436 Created 1323 atoms create_atoms CPU = 0.000434875 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.59184 6.1511 6.58436 Created 1323 atoms create_atoms CPU = 0.000319958 secs 1323 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2601 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.996 | 5.996 | 5.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8668.8943 0 -8668.8943 513.54532 48 0 -8709.4015 0 -8709.4015 -6593.7255 Loop time of 0.516013 on 1 procs for 48 steps with 2601 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8668.89428807 -8709.39291982 -8709.40146999 Force two-norm initial, final = 34.2363 0.251706 Force max component initial, final = 6.15995 0.0581394 Final line search alpha, max atom move = 1 0.0581394 Iterations, force evaluations = 48 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48608 | 0.48608 | 0.48608 | 0.0 | 94.20 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 3.99 Comm | 0.0042605 | 0.0042605 | 0.0042605 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005086 | | | 0.99 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 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: 287108 ave 287108 max 287108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287108 Ave neighs/atom = 110.384 Neighbor list builds = 2 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.996 | 5.996 | 5.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -8709.4015 0 -8709.4015 -6593.7255 43268.657 53 0 -8709.8764 0 -8709.8764 -1729.6384 43005.378 Loop time of 0.0475211 on 1 procs for 5 steps with 2601 atoms 105.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8709.40146999 -8709.87424679 -8709.87635152 Force two-norm initial, final = 213.194 0.292145 Force max component initial, final = 166.817 0.0553174 Final line search alpha, max atom move = 0.000123548 6.83435e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045406 | 0.045406 | 0.045406 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00174 | | | 3.66 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 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: 285998 ave 285998 max 285998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285998 Ave neighs/atom = 109.957 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.133 | 6.133 | 6.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8709.8764 0 -8709.8764 -1729.6384 Loop time of 3.09944e-06 on 1 procs for 0 steps with 2601 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 | | 3.099e-06 | | |100.00 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 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: 305570 ave 305570 max 305570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305570 Ave neighs/atom = 117.482 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) = 6.133 | 6.133 | 6.133 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 -8709.8764 -8709.8764 51.685134 84.58573 9.8369399 -1729.6384 -1729.6384 -0.67074827 -5188.7639 0.51940262 2.5972397 2308.0017 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2601 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 | | 2.146e-06 | | |100.00 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152785 ave 152785 max 152785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305570 ave 305570 max 305570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305570 Ave neighs/atom = 117.482 Neighbor list builds = 0 Dangerous builds = 0 2601 -8709.87635152403 eV 2.59723972692192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00