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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -48.5374 0) to (17.1593 48.5374 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23973 5.51519 5.17371 Created 359 atoms create_atoms CPU = 0.000349045 secs 359 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23973 5.51519 5.17371 Created 359 atoms create_atoms CPU = 0.000209093 secs 359 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 697 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2748.7811 0 -2748.7811 10040.05 745 0 -2807.9978 0 -2807.9978 -65287.913 Loop time of 3.40454 on 1 procs for 745 steps with 697 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2748.78107683 -2807.99536846 -2807.99777639 Force two-norm initial, final = 41.0682 0.194679 Force max component initial, final = 8.13314 0.0887391 Final line search alpha, max atom move = 1 0.0887391 Iterations, force evaluations = 745 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3054 | 3.3054 | 3.3054 | 0.0 | 97.09 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.70 Comm | 0.048404 | 0.048404 | 0.048404 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02701 | | | 0.79 Nlocal: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4986 ave 4986 max 4986 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: 94562 ave 94562 max 94562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94562 Ave neighs/atom = 135.67 Neighbor list builds = 8 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 : 745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 745 0 -2807.9978 0 -2807.9978 -65287.913 8617.9991 782 0 -2823.0075 0 -2823.0075 10628.932 8122.937 Loop time of 0.0728569 on 1 procs for 37 steps with 697 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2807.99777639 -2823.0058044 -2823.00749055 Force two-norm initial, final = 657.807 4.32728 Force max component initial, final = 486.987 2.74949 Final line search alpha, max atom move = 0.000218364 0.000600392 Iterations, force evaluations = 37 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068787 | 0.068787 | 0.068787 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003104 | | | 4.26 Nlocal: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4973 ave 4973 max 4973 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: 94458 ave 94458 max 94458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94458 Ave neighs/atom = 135.521 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2823.0075 0 -2823.0075 10628.932 Loop time of 9.53674e-07 on 1 procs for 0 steps with 697 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: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5187 ave 5187 max 5187 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: 100198 ave 100198 max 100198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100198 Ave neighs/atom = 143.756 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) = 5.086 | 5.086 | 5.086 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 -2823.0075 -2823.0075 16.748648 97.074705 4.9960553 10628.932 10628.932 300.91859 31062.187 523.69119 2.2098767 1637.2539 Loop time of 9.53674e-07 on 1 procs for 0 steps with 697 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: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5187 ave 5187 max 5187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50099 ave 50099 max 50099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100198 ave 100198 max 100198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100198 Ave neighs/atom = 143.756 Neighbor list builds = 0 Dangerous builds = 0 697 -2823.00749054646 eV 2.20987667128971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03