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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -42.6864 0) to (52.2755 42.6864 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97434 5.48779 5.89078 Created 1685 atoms create_atoms CPU = 0.000792027 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97434 5.48779 5.89078 Created 1685 atoms create_atoms CPU = 0.000671148 secs 1685 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3312 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.92 | 16.92 | 16.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11494.69 0 -11494.69 1755.1671 61 0 -11639.36 0 -11639.36 -14422.898 Loop time of 4.63201 on 1 procs for 61 steps with 3312 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 = -11494.6901327 -11639.3497171 -11639.3600558 Force two-norm initial, final = 58.2305 0.390211 Force max component initial, final = 6.46207 0.0261523 Final line search alpha, max atom move = 1 0.0261523 Iterations, force evaluations = 61 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.511 | 4.511 | 4.511 | 0.0 | 97.39 Neigh | 0.098125 | 0.098125 | 0.098125 | 0.0 | 2.12 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008003 | | | 0.17 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20183 ave 20183 max 20183 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: 2.07022e+06 ave 2.07022e+06 max 2.07022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070218 Ave neighs/atom = 625.066 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -11639.36 0 -11639.36 -14422.898 39434.997 67 0 -11640.788 0 -11640.788 -3440.4916 39113.812 Loop time of 0.287175 on 1 procs for 6 steps with 3312 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11639.3600558 -11640.7865554 -11640.7875941 Force two-norm initial, final = 477.271 2.53995 Force max component initial, final = 399.066 2.44788 Final line search alpha, max atom move = 8.69747e-05 0.000212903 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28406 | 0.28406 | 0.28406 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002308 | | | 0.80 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20190 ave 20190 max 20190 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: 2.0704e+06 ave 2.0704e+06 max 2.0704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070402 Ave neighs/atom = 625.121 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.83 | 16.83 | 16.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11640.788 0 -11640.788 -3440.4916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20227 ave 20227 max 20227 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: 2.07569e+06 ave 2.07569e+06 max 2.07569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2075686 Ave neighs/atom = 626.717 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) = 16.83 | 16.83 | 16.83 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 -11640.788 -11640.788 52.004946 85.37276 8.8098024 -3440.4916 -3440.4916 16.82004 -10438.265 99.970397 2.413295 2258.2233 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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 | | 1.192e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20227 ave 20227 max 20227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03784e+06 ave 1.03784e+06 max 1.03784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.07569e+06 ave 2.07569e+06 max 2.07569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2075686 Ave neighs/atom = 626.717 Neighbor list builds = 0 Dangerous builds = 0 3312 -11640.7875940741 eV 2.41329496245938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05