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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -51.757199 0.0000000) to (18.297688 51.757199 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7438451 5.7504086 4.9800000 Created 434 atoms create_atoms CPU = 0.001 seconds 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7438451 5.7504086 4.9800000 Created 434 atoms create_atoms CPU = 0.001 seconds 434 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 ghost atom cutoff = 6 binsize = 3, bins = 7 35 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 ghost atom cutoff = 6 binsize = 3, bins = 7 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3767.5733 0 -3767.5733 9019.6337 56 0 -3792.6511 0 -3792.6511 -4467.1944 Loop time of 1.58493 on 1 procs for 56 steps with 856 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3767.57325548625 -3792.64758665781 -3792.65110205099 Force two-norm initial, final = 45.259872 0.21343072 Force max component initial, final = 15.110909 0.049497271 Final line search alpha, max atom move = 1.0000000 0.049497271 Iterations, force evaluations = 56 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 99.53 Neigh | 0.001819 | 0.001819 | 0.001819 | 0.0 | 0.11 Comm | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00244 | | | 0.15 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4306.00 ave 4306 max 4306 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: 66440.0 ave 66440 max 66440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66440 Ave neighs/atom = 77.616822 Neighbor list builds = 1 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3792.6511 0 -3792.6511 -4467.1944 9432.4894 58 0 -3792.6818 0 -3792.6818 -312.55759 9411.2113 Loop time of 0.0698934 on 1 procs for 2 steps with 856 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3792.65110205099 -3792.67844012528 -3792.68178038245 Force two-norm initial, final = 37.783283 5.3248219 Force max component initial, final = 31.808872 5.3109530 Final line search alpha, max atom move = 9.8660289e-05 0.00052398015 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069356 | 0.069356 | 0.069356 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001078 | 0.0001078 | 0.0001078 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004297 | | | 0.61 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 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: 66408.0 ave 66408 max 66408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66408 Ave neighs/atom = 77.579439 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 ghost atom cutoff = 6 binsize = 3, bins = 7 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.720 | 4.720 | 4.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3792.6818 0 -3792.6818 -312.55759 Loop time of 2.2999e-06 on 1 procs for 0 steps with 856 atoms 173.9% 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: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 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: 66452.0 ave 66452 max 66452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66452 Ave neighs/atom = 77.630841 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) = 4.720 | 4.720 | 4.720 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 -3792.6818 -3792.6818 18.267401 103.5144 4.977004 -312.55759 -312.55759 53.146402 -1894.4186 903.59941 2.282149 448.54062 Loop time of 2.00002e-06 on 1 procs for 0 steps with 856 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33226.0 ave 33226 max 33226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66452.0 ave 66452 max 66452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66452 Ave neighs/atom = 77.630841 Neighbor list builds = 0 Dangerous builds = 0 856 -3792.68178038245 eV 2.28214898009581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01