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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -44.9684 0) to (27.5356 44.9684 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44123 4.3515 4.66271 Created 749 atoms create_atoms CPU = 0.000285864 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44123 4.3515 4.66271 Created 749 atoms create_atoms CPU = 0.00020504 secs 749 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1487 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.943 | 5.943 | 5.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5763.029 0 -5763.029 44743.836 88 0 -5940.2112 0 -5940.2112 2541.3137 Loop time of 1.35644 on 1 procs for 88 steps with 1487 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5763.02900466 -5940.20689415 -5940.21115441 Force two-norm initial, final = 280.491 0.264383 Force max component initial, final = 58.4661 0.0513894 Final line search alpha, max atom move = 1 0.0513894 Iterations, force evaluations = 88 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 98.37 Neigh | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 0.50 Comm | 0.009475 | 0.009475 | 0.009475 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005829 | | | 0.43 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8511 ave 8511 max 8511 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: 335980 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 225.945 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -5940.2112 0 -5940.2112 2541.3137 17320.543 90 0 -5940.2257 0 -5940.2257 3152.0383 17314.542 Loop time of 0.0384429 on 1 procs for 2 steps with 1487 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5940.21115441 -5940.22456558 -5940.22569892 Force two-norm initial, final = 26.3847 0.269817 Force max component initial, final = 24.836 0.0493398 Final line search alpha, max atom move = 0.000104129 5.1377e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037438 | 0.037438 | 0.037438 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007739 | | | 2.01 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 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: 335426 ave 335426 max 335426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335426 Ave neighs/atom = 225.572 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5940.2257 0 -5940.2257 3152.0383 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1487 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 | | 1.907e-06 | | |100.00 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 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: 335516 ave 335516 max 335516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335516 Ave neighs/atom = 225.633 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) = 6.081 | 6.081 | 6.081 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 -5940.2257 -5940.2257 27.552348 89.936726 6.9873956 3152.0383 3152.0383 -2.0090002 9459.3742 -1.2502907 2.2197989 933.38363 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1487 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: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167758 ave 167758 max 167758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335516 ave 335516 max 335516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335516 Ave neighs/atom = 225.633 Neighbor list builds = 0 Dangerous builds = 0 1487 -5940.22569891689 eV 2.21979890829407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01