LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -34.2561 0) to (11.4177 34.2561 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3914 4.3914 3.16669 Created 79 atoms create_atoms CPU = 0.000137091 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3914 4.3914 3.16669 Created 79 atoms create_atoms CPU = 2.40803e-05 secs 79 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 155 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 23.069996 0 23.069996 14044.46 69 0 7.7873284 0 7.7873284 -3045.3935 Loop time of 3.10951 on 1 procs for 69 steps with 155 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 23.0699963938 7.78733551817 7.78732835268 Force two-norm initial, final = 22.5797 0.00893832 Force max component initial, final = 10.6479 0.00213773 Final line search alpha, max atom move = 1 0.00213773 Iterations, force evaluations = 69 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1064 | 3.1064 | 3.1064 | 0.0 | 99.90 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Comm | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007815 | | | 0.03 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952 ave 1952 max 1952 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: 10100 ave 10100 max 10100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10100 Ave neighs/atom = 65.1613 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 7.7873284 0 7.7873284 -3045.3935 2477.1364 72 0 7.7822503 0 7.7822503 -74.872706 2474.2494 Loop time of 0.196519 on 1 procs for 3 steps with 155 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 7.78732835268 7.78225104006 7.78225032232 Force two-norm initial, final = 8.57451 0.110474 Force max component initial, final = 8.11506 0.0790324 Final line search alpha, max atom move = 0.398014 0.031456 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19622 | 0.19622 | 0.19622 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002227 | | | 0.11 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1963 ave 1963 max 1963 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: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.1355 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7.7822503 0 7.7822503 -74.872706 Loop time of 9.53674e-07 on 1 procs for 0 steps with 155 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 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: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.1355 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) = 4.527 | 4.527 | 4.527 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 7.7822503 7.7822503 11.418926 68.512235 3.1626423 -74.872706 -74.872706 -51.182362 -124.92025 -48.515506 2.4516579 102.41703 Loop time of 1.19209e-06 on 1 procs for 0 steps with 155 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 65.1355 Neighbor list builds = 0 Dangerous builds = 0 155 -1058.16011512682 eV 2.45165790628391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03