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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -53.206538 0.0000000) to (18.810072 53.206538 5.1194531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8766853 5.9114353 5.1194531 Created 434 atoms create_atoms CPU = 0.001 seconds 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8766853 5.9114353 5.1194531 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 31 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 7 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.980 | 4.980 | 4.980 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3000.45 0 -3000.45 5593.8037 34 0 -3019.7595 0 -3019.7595 -5748.2079 Loop time of 1.20357 on 1 procs for 34 steps with 856 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3000.44999268842 -3019.75721823294 -3019.75948184219 Force two-norm initial, final = 28.310691 0.12341688 Force max component initial, final = 8.7080123 0.024772796 Final line search alpha, max atom move = 1.0000000 0.024772796 Iterations, force evaluations = 34 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 99.23 Neigh | 0.0061163 | 0.0061163 | 0.0061163 | 0.0 | 0.51 Comm | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001393 | | | 0.12 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 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: 113308.0 ave 113308 max 113308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113308 Ave neighs/atom = 132.36916 Neighbor list builds = 2 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.980 | 4.980 | 4.980 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3019.7595 0 -3019.7595 -5748.2079 10247.29 37 0 -3019.816 0 -3019.816 -1293.0763 10213.709 Loop time of 0.152158 on 1 procs for 3 steps with 856 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 = -3019.75948184219 -3019.81341765119 -3019.81600609476 Force two-norm initial, final = 45.777312 0.14960152 Force max component initial, final = 35.829230 0.025021841 Final line search alpha, max atom move = 0.00023531865 5.8881060e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15133 | 0.15133 | 0.15133 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006351 | | | 0.42 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 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: 113316.0 ave 113316 max 113316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113316 Ave neighs/atom = 132.37850 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3019.816 0 -3019.816 -1293.0763 Loop time of 2.30002e-06 on 1 procs for 0 steps with 856 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: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 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: 113352.0 ave 113352 max 113352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113352 Ave neighs/atom = 132.42056 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) = 5.118 | 5.118 | 5.118 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 -3019.816 -3019.816 18.760437 106.41308 5.116177 -1293.0763 -1293.0763 3.9147012 -3883.6307 0.48697108 2.3010162 463.21302 Loop time of 2.30002e-06 on 1 procs for 0 steps with 856 atoms 217.4% 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: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56676.0 ave 56676 max 56676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113352.0 ave 113352 max 113352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113352 Ave neighs/atom = 132.42056 Neighbor list builds = 0 Dangerous builds = 0 856 -3019.81600609476 eV 2.30101618285851 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01