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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -30.709062 0.0000000) to (15.353106 30.709062 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7059221 3.7059221 2.8510002 Created 117 atoms create_atoms CPU = 0.000 seconds 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7059221 3.7059221 2.8510002 Created 117 atoms create_atoms CPU = 0.000 seconds 117 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 = 6 21 1 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 4 atoms, new total = 230 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 = 6 21 1 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -972.56828 0 -972.56828 5878.8359 16 0 -980.16795 0 -980.16795 -4766.7377 Loop time of 0.134303 on 1 procs for 16 steps with 230 atoms 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -972.568279795169 -980.167008001376 -980.167952355803 Force two-norm initial, final = 17.088445 0.088770829 Force max component initial, final = 6.4450227 0.021023253 Final line search alpha, max atom move = 1.0000000 0.021023253 Iterations, force evaluations = 16 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13379 | 0.13379 | 0.13379 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003173 | 0.0003173 | 0.0003173 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001975 | | | 0.15 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14844.0 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 64.539130 Neighbor list builds = 0 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -980.16795 0 -980.16795 -4766.7377 2688.3761 24 0 -980.24436 0 -980.24436 3255.1421 2675.1242 Loop time of 0.045498 on 1 procs for 8 steps with 230 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -980.167952355803 -980.244092326573 -980.244363940508 Force two-norm initial, final = 22.874932 0.36566825 Force max component initial, final = 22.250260 0.24049110 Final line search alpha, max atom move = 0.0012253812 0.00029469326 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044904 | 0.044904 | 0.044904 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001323 | 0.0001323 | 0.0001323 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004617 | | | 1.01 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14860.0 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 64.608696 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 = 6 21 1 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -980.24436 0 -980.24436 3255.1421 Loop time of 2.1e-06 on 1 procs for 0 steps with 230 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14872.0 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 64.660870 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) = 4.543 | 4.543 | 4.543 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 -980.24436 -980.24436 15.391896 61.418125 2.829797 3255.1421 3255.1421 144.39804 9500.1947 120.83361 2.2810183 210.78935 Loop time of 2.2e-06 on 1 procs for 0 steps with 230 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7436.00 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14872.0 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 64.660870 Neighbor list builds = 0 Dangerous builds = 0 230 -980.244363940508 eV 2.28101827613403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00