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 = 4.032 4.032 4.032 Created orthogonal box = (0 -80.8454 0) to (46.6738 80.8454 6.98363) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26961 6.43513 6.98363 Created 1610 atoms create_atoms CPU = 0.000998974 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26961 6.43513 6.98363 Created 1610 atoms create_atoms CPU = 0.000905991 secs 1610 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 11 37 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10683.828 0 -10683.828 -217.27597 30 0 -10705.589 0 -10705.589 -3176.0682 Loop time of 0.631431 on 1 procs for 30 steps with 3192 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10683.8280541 -10705.5809449 -10705.5890598 Force two-norm initial, final = 23.965 0.223971 Force max component initial, final = 6.0481 0.0408468 Final line search alpha, max atom move = 1 0.0408468 Iterations, force evaluations = 30 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58953 | 0.58953 | 0.58953 | 0.0 | 93.36 Neigh | 0.032848 | 0.032848 | 0.032848 | 0.0 | 5.20 Comm | 0.0053411 | 0.0053411 | 0.0053411 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003715 | | | 0.59 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14694 ave 14694 max 14694 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: 559780 ave 559780 max 559780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559780 Ave neighs/atom = 175.37 Neighbor list builds = 2 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10705.589 0 -10705.589 -3176.0682 52703.477 33 0 -10705.727 0 -10705.727 -794.50063 52547.436 Loop time of 0.0833461 on 1 procs for 3 steps with 3192 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10705.5890598 -10705.7267353 -10705.7269435 Force two-norm initial, final = 129.391 0.247425 Force max component initial, final = 100.594 0.0661088 Final line search alpha, max atom move = 0.000385405 2.54787e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080883 | 0.080883 | 0.080883 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001833 | | | 2.20 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14694 ave 14694 max 14694 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: 559816 ave 559816 max 559816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559816 Ave neighs/atom = 175.381 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10705.727 0 -10705.727 -794.50063 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752 ave 14752 max 14752 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: 559916 ave 559916 max 559916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559916 Ave neighs/atom = 175.412 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) = 10.47 | 10.47 | 10.47 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 -10705.727 -10705.727 46.617561 161.69076 6.9713482 -794.50063 -794.50063 -2.0132361 -2380.3539 -1.1347492 2.5594091 1357.4844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279958 ave 279958 max 279958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559916 ave 559916 max 559916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559916 Ave neighs/atom = 175.412 Neighbor list builds = 0 Dangerous builds = 0 3192 -10705.7269434831 eV 2.55940908338667 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00