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 -71.2248 0) to (41.1193 71.2248 6.98377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32605 6.39161 6.98377 Created 1249 atoms create_atoms CPU = 0.000828028 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32605 6.39161 6.98377 Created 1249 atoms create_atoms CPU = 0.000715017 secs 1249 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 = 11 38 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2477 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 = 11 38 2 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) = 6.102 | 6.102 | 6.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8274.9783 0 -8274.9783 1249.7858 41 0 -8304.6985 0 -8304.6985 -2941.7375 Loop time of 0.468748 on 1 procs for 41 steps with 2477 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8274.97825604 -8304.69143452 -8304.69852737 Force two-norm initial, final = 34.288 0.237613 Force max component initial, final = 5.96962 0.0673784 Final line search alpha, max atom move = 1 0.0673784 Iterations, force evaluations = 41 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 96.96 Neigh | 0.0061209 | 0.0061209 | 0.0061209 | 0.0 | 1.31 Comm | 0.0040898 | 0.0040898 | 0.0040898 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004062 | | | 0.87 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797 ave 8797 max 8797 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: 297836 ave 297836 max 297836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297836 Ave neighs/atom = 120.241 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.102 | 6.102 | 6.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -8304.6985 0 -8304.6985 -2941.7375 40906.978 44 0 -8304.8358 0 -8304.8358 -258.38249 40770.543 Loop time of 0.033016 on 1 procs for 3 steps with 2477 atoms 121.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8304.69852737 -8304.83370572 -8304.83582448 Force two-norm initial, final = 111.199 1.79101 Force max component initial, final = 91.0077 1.39288 Final line search alpha, max atom move = 0.000142486 0.000198467 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031815 | 0.031815 | 0.031815 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009422 | | | 2.85 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8791 ave 8791 max 8791 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: 298748 ave 298748 max 298748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298748 Ave neighs/atom = 120.609 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 = 11 38 2 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) = 6.24 | 6.24 | 6.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8304.8358 0 -8304.8358 -258.38249 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794 ave 8794 max 8794 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: 305738 ave 305738 max 305738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305738 Ave neighs/atom = 123.431 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) = 6.24 | 6.24 | 6.24 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 -8304.8358 -8304.8358 41.079538 142.44962 6.9672221 -258.38249 -258.38249 54.683663 -872.89748 43.066349 2.5820914 1307.5774 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794 ave 8794 max 8794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152869 ave 152869 max 152869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305738 ave 305738 max 305738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305738 Ave neighs/atom = 123.431 Neighbor list builds = 0 Dangerous builds = 0 2477 -8304.83582447503 eV 2.58209142716198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00