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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -43.6833 0) to (53.4965 43.6833 8.8548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1298 5.38517 5.9032 Created 1755 atoms create_atoms CPU = 0.000631094 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1298 5.38517 5.9032 Created 1755 atoms create_atoms CPU = 0.000604868 secs 1755 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 7.376 | 7.376 | 7.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12136.935 0 -12136.935 -1079.2102 60 0 -12201.968 0 -12201.968 -8610.7988 Loop time of 1.26087 on 1 procs for 60 steps with 3456 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 = -12136.9346851 -12201.95741 -12201.9681394 Force two-norm initial, final = 44.0036 0.315827 Force max component initial, final = 6.7935 0.0476683 Final line search alpha, max atom move = 1 0.0476683 Iterations, force evaluations = 60 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 97.39 Neigh | 0.017544 | 0.017544 | 0.017544 | 0.0 | 1.39 Comm | 0.0074847 | 0.0074847 | 0.0074847 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007847 | | | 0.62 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10917 ave 10917 max 10917 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: 582346 ave 582346 max 582346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582346 Ave neighs/atom = 168.503 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -12201.968 0 -12201.968 -8610.7988 41385.686 65 0 -12202.817 0 -12202.817 275.55846 41118.665 Loop time of 0.0694468 on 1 procs for 5 steps with 3456 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12201.9681394 -12202.814381 -12202.8167984 Force two-norm initial, final = 361.353 0.452421 Force max component initial, final = 270.155 0.0768831 Final line search alpha, max atom move = 9.44435e-05 7.26111e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06736 | 0.06736 | 0.06736 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001667 | | | 2.40 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10927 ave 10927 max 10927 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: 579336 ave 579336 max 579336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579336 Ave neighs/atom = 167.632 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12202.817 0 -12202.817 275.55846 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10932 ave 10932 max 10932 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: 583550 ave 583550 max 583550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583550 Ave neighs/atom = 168.851 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) = 7.133 | 7.133 | 7.133 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 -12202.817 -12202.817 53.285286 87.366661 8.8325472 275.55846 275.55846 0.29861126 828.91724 -2.5404853 2.3084004 1757.7358 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10932 ave 10932 max 10932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291775 ave 291775 max 291775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583550 ave 583550 max 583550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583550 Ave neighs/atom = 168.851 Neighbor list builds = 0 Dangerous builds = 0 3456 -12202.8167983635 eV 2.30840036996689 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01