LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -56.8517 0) to (40.198 56.8517 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45899 5.26375 4.46644 Created 649 atoms create_atoms CPU = 0.00170302 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45899 5.26375 4.46644 Created 649 atoms create_atoms CPU = 0.00141406 secs 649 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1290 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7895.8738 0 -7895.8738 43611.172 597 0 -8276.2371 0 -8276.2371 -16623.442 Loop time of 6.41533 on 1 procs for 597 steps with 1290 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 = -7895.87375715 -8276.22891322 -8276.23713909 Force two-norm initial, final = 412.546 0.627385 Force max component initial, final = 124.367 0.180046 Final line search alpha, max atom move = 0.446229 0.0803419 Iterations, force evaluations = 597 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0746 | 6.0746 | 6.0746 | 0.0 | 94.69 Neigh | 0.20554 | 0.20554 | 0.20554 | 0.0 | 3.20 Comm | 0.0868 | 0.0868 | 0.0868 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0484 | | | 0.75 Nlocal: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225 ave 9225 max 9225 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: 190126 ave 190126 max 190126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190126 Ave neighs/atom = 147.384 Neighbor list builds = 26 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 597 0 -8276.2371 0 -8276.2371 -16623.442 20414.533 629 0 -8309.7303 0 -8309.7303 -22729.326 20408.482 Loop time of 0.246721 on 1 procs for 32 steps with 1290 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8276.23713909 -8309.72732645 -8309.73027623 Force two-norm initial, final = 1842.28 5.31519 Force max component initial, final = 1464.76 1.26168 Final line search alpha, max atom move = 7.89946e-05 9.96656e-05 Iterations, force evaluations = 32 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22465 | 0.22465 | 0.22465 | 0.0 | 91.05 Neigh | 0.00858 | 0.00858 | 0.00858 | 0.0 | 3.48 Comm | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01049 | | | 4.25 Nlocal: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270 ave 9270 max 9270 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: 196962 ave 196962 max 196962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196962 Ave neighs/atom = 152.684 Neighbor list builds = 1 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8309.7303 0 -8309.7303 -22729.326 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1290 atoms 209.7% 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: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 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: 196856 ave 196856 max 196856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196856 Ave neighs/atom = 152.602 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) = 5.605 | 5.605 | 5.605 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 -8309.7303 -8309.7303 39.206563 113.70339 4.5780289 -22729.326 -22729.326 63.693426 -68150.148 -101.52304 2.4345894 9983.7845 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1290 atoms 157.3% 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: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98428 ave 98428 max 98428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196856 ave 196856 max 196856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196856 Ave neighs/atom = 152.602 Neighbor list builds = 0 Dangerous builds = 0 1290 -8309.73027623346 eV 2.43458941333348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06