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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -31.9264 0) to (6.3847 31.9264 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.83082 3.83082 2.85532 Created 51 atoms create_atoms CPU = 0.000113964 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.83082 3.83082 2.85532 Created 51 atoms create_atoms CPU = 2.12193e-05 secs 51 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -400.23095 0 -400.23095 -6950.0593 32 0 -401.41806 0 -401.41806 -19818.298 Loop time of 0.018466 on 1 procs for 32 steps with 98 atoms 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -400.230947363 -401.417691163 -401.418055996 Force two-norm initial, final = 2.35045 0.0628336 Force max component initial, final = 0.890444 0.0123033 Final line search alpha, max atom move = 1 0.0123033 Iterations, force evaluations = 32 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017553 | 0.017553 | 0.017553 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002074 | | | 1.12 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2544 ave 2544 max 2544 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: 16046 ave 16046 max 16046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16046 Ave neighs/atom = 163.735 Neighbor list builds = 0 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -401.41806 0 -401.41806 -19818.298 1164.0599 38 0 -401.4814 0 -401.4814 -3452.2741 1152.7076 Loop time of 0.00275087 on 1 procs for 6 steps with 98 atoms 363.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -401.418055996 -401.4810292 -401.481396912 Force two-norm initial, final = 18.7522 0.647055 Force max component initial, final = 13.5093 0.602239 Final line search alpha, max atom move = 0.00113702 0.000684758 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024307 | 0.0024307 | 0.0024307 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002272 | | | 8.26 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2533 ave 2533 max 2533 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: 16120 ave 16120 max 16120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16120 Ave neighs/atom = 164.49 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -401.4814 0 -401.4814 -3452.2741 Loop time of 0 on 1 procs for 0 steps with 98 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 | | 0 | | | 0.00 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 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: 16124 ave 16124 max 16124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16124 Ave neighs/atom = 164.531 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) = 4.537 | 4.537 | 4.537 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 -401.4814 -401.4814 6.3590734 63.85271 2.8388732 -3452.2741 -3452.2741 833.70724 -11447.966 257.43628 2.3977265 64.475554 Loop time of 0 on 1 procs for 0 steps with 98 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 | | 0 | | | 0.00 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8062 ave 8062 max 8062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16124 ave 16124 max 16124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16124 Ave neighs/atom = 164.531 Neighbor list builds = 0 Dangerous builds = 0 98 -401.48139691173 eV 2.39772647643835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00