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 = 4.05 4.05 4.05 Created orthogonal box = (0 -48.9404 0) to (59.9345 48.9404 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74715 6.03325 6.61362 Created 1755 atoms create_atoms CPU = 0.000684023 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74715 6.03325 6.61362 Created 1755 atoms create_atoms CPU = 0.000558853 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 53 atoms, new total = 3457 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.407 | 7.407 | 7.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11543.031 0 -11543.031 -1955.2219 57 0 -11589.92 0 -11589.92 -6616.6599 Loop time of 1.30881 on 1 procs for 57 steps with 3457 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11543.0314273 -11589.9094479 -11589.9203458 Force two-norm initial, final = 18.8999 0.23741 Force max component initial, final = 2.55031 0.0210395 Final line search alpha, max atom move = 1 0.0210395 Iterations, force evaluations = 57 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 97.58 Neigh | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.31 Comm | 0.0067677 | 0.0067677 | 0.0067677 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007761 | | | 0.59 Nlocal: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10999 ave 10999 max 10999 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: 594570 ave 594570 max 594570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594570 Ave neighs/atom = 171.99 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.409 | 7.409 | 7.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -11589.92 0 -11589.92 -6616.6599 58197.6 62 0 -11590.654 0 -11590.654 -1362.5466 57806.719 Loop time of 0.121203 on 1 procs for 5 steps with 3457 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11589.9203458 -11590.6537826 -11590.6543254 Force two-norm initial, final = 305.72 0.272651 Force max component initial, final = 224.535 0.0614442 Final line search alpha, max atom move = 0.000269589 1.65647e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11819 | 0.11819 | 0.11819 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002452 | | | 2.02 Nlocal: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319 ave 11319 max 11319 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: 595880 ave 595880 max 595880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595880 Ave neighs/atom = 172.369 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.548 | 7.548 | 7.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11590.654 0 -11590.654 -1362.5466 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3457 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: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394 ave 11394 max 11394 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: 597126 ave 597126 max 597126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597126 Ave neighs/atom = 172.73 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) = 7.548 | 7.548 | 7.548 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 -11590.654 -11590.654 59.756351 97.880769 9.8831838 -1362.5466 -1362.5466 -1.6979312 -4084.8391 -1.1027161 2.5294846 2059.4334 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3457 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: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394 ave 11394 max 11394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298563 ave 298563 max 298563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597126 ave 597126 max 597126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597126 Ave neighs/atom = 172.73 Neighbor list builds = 0 Dangerous builds = 0 3457 -11556.5371871448 eV 2.52948464583521 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01