LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -67.4987 0) to (23.8631 67.4987 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10451 6.27861 5.14645 Created 690 atoms create_atoms CPU = 0.000915051 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10451 6.27861 5.14645 Created 690 atoms create_atoms CPU = 0.000799179 secs 690 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 29 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.366 | 6.366 | 6.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4467.2615 0 -4467.2615 1525.8902 74 0 -4482.6409 0 -4482.6409 -4712.6689 Loop time of 1.40206 on 1 procs for 74 steps with 1368 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 = -4467.26152127 -4482.63657457 -4482.64092466 Force two-norm initial, final = 23.1453 0.171621 Force max component initial, final = 8.10786 0.0123497 Final line search alpha, max atom move = 1 0.0123497 Iterations, force evaluations = 74 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 98.42 Neigh | 0.0081201 | 0.0081201 | 0.0081201 | 0.0 | 0.58 Comm | 0.0096323 | 0.0096323 | 0.0096323 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00447 | | | 0.32 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 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: 435224 ave 435224 max 435224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435224 Ave neighs/atom = 318.146 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.366 | 6.366 | 6.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -4482.6409 0 -4482.6409 -4712.6689 16579.038 76 0 -4482.6732 0 -4482.6732 -1908.0561 16546.954 Loop time of 0.0489421 on 1 procs for 2 steps with 1368 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 = -4482.64092466 -4482.67197262 -4482.67319256 Force two-norm initial, final = 46.7459 3.22241 Force max component initial, final = 38.4907 3.10433 Final line search alpha, max atom move = 0.000152562 0.000473603 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047944 | 0.047944 | 0.047944 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007141 | | | 1.46 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12029 ave 12029 max 12029 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: 435200 ave 435200 max 435200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435200 Ave neighs/atom = 318.129 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.503 | 6.503 | 6.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4482.6732 0 -4482.6732 -1908.0561 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 atoms 209.7% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12029 ave 12029 max 12029 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: 435224 ave 435224 max 435224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435224 Ave neighs/atom = 318.146 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) = 6.503 | 6.503 | 6.503 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 -4482.6732 -4482.6732 23.848945 134.99731 5.1395344 -1908.0561 -1908.0561 300.40216 -6106.4159 81.845333 2.3516776 370.7028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 atoms 314.6% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12029 ave 12029 max 12029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217612 ave 217612 max 217612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435224 ave 435224 max 435224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435224 Ave neighs/atom = 318.146 Neighbor list builds = 0 Dangerous builds = 0 1368 -4482.67319256445 eV 2.35167760176513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01