LAMMPS (24 Dec 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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -77.474090 0.0000000) to (27.389751 77.474090 5.9070255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0066804 7.2065036 5.9070255 Created 690 atoms create_atoms CPU = 0.001 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0066804 7.2065036 5.9070255 Created 690 atoms create_atoms CPU = 0.001 seconds 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 47 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 6.6 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:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10035.439 0 -10035.439 705.2631 133 0 -10087.753 0 -10087.753 -9162.906 Loop time of 4.86122 on 1 procs for 133 steps with 1368 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10035.4394804239 -10087.7446089961 -10087.7531879265 Force two-norm initial, final = 41.049139 0.30375047 Force max component initial, final = 12.359430 0.065118404 Final line search alpha, max atom move = 0.78482405 0.051106489 Iterations, force evaluations = 133 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8308 | 4.8308 | 4.8308 | 0.0 | 99.37 Neigh | 0.012795 | 0.012795 | 0.012795 | 0.0 | 0.26 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007659 | | | 0.16 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5797.00 ave 5797 max 5797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81712.0 ave 81712 max 81712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81712 Ave neighs/atom = 59.730994 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133 0 -10087.753 0 -10087.753 -9162.906 25069.369 136 0 -10087.868 0 -10087.868 -4470.7542 25006.885 Loop time of 0.136447 on 1 procs for 3 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 = -10087.7531879265 -10087.8662058495 -10087.8677936243 Force two-norm initial, final = 122.99636 0.32284846 Force max component initial, final = 99.089576 0.072670377 Final line search alpha, max atom move = 0.00014117584 1.0259301e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13545 | 0.13545 | 0.13545 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002102 | 0.0002102 | 0.0002102 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007837 | | | 0.57 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5797.00 ave 5797 max 5797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81256.0 ave 81256 max 81256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81256 Ave neighs/atom = 59.397661 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.822 | 4.822 | 4.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10087.868 0 -10087.868 -4470.7542 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1368 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5797.00 ave 5797 max 5797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84332.0 ave 84332 max 84332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84332 Ave neighs/atom = 61.646199 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) = 4.822 | 4.822 | 4.822 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 -10087.868 -10087.868 27.340773 154.94818 5.902858 -4470.7542 -4470.7542 -1.8410141 -13405.769 -4.6526636 2.7093979 800.2578 Loop time of 2.19996e-06 on 1 procs for 0 steps with 1368 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5797.00 ave 5797 max 5797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42166.0 ave 42166 max 42166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84332.0 ave 84332 max 84332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84332 Ave neighs/atom = 61.646199 Neighbor list builds = 0 Dangerous builds = 0 1368 -10087.8677936243 eV 2.70939787888945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05