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 = 4.05 4.05 4.05 Created orthogonal box = (0 -72.904 0) to (51.5481 72.904 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1299 atoms create_atoms CPU = 0.000737906 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1299 atoms create_atoms CPU = 0.000637054 secs 1299 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2576 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8618.3704 0 -8618.3704 231.21218 44 0 -8639.9595 0 -8639.9595 -1256.8835 Loop time of 0.839794 on 1 procs for 44 steps with 2576 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 = -8618.37035773 -8639.95116742 -8639.95947926 Force two-norm initial, final = 15.9875 0.203836 Force max component initial, final = 3.13399 0.0138411 Final line search alpha, max atom move = 1 0.0138411 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 96.96 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 1.61 Comm | 0.0074892 | 0.0074892 | 0.0074892 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004529 | | | 0.54 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 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: 447850 ave 447850 max 447850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447850 Ave neighs/atom = 173.855 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -8639.9595 0 -8639.9595 -1256.8835 43049.095 46 0 -8639.9857 0 -8639.9857 -127.4071 42987.267 Loop time of 0.060607 on 1 procs for 2 steps with 2576 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8639.95947926 -8639.98505322 -8639.98565016 Force two-norm initial, final = 49.1582 0.209453 Force max component initial, final = 39.2236 0.0344551 Final line search alpha, max atom move = 0.000299946 1.03347e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058895 | 0.058895 | 0.058895 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001306 | | | 2.15 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13814 ave 13814 max 13814 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: 448230 ave 448230 max 448230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448230 Ave neighs/atom = 174.002 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 9.941 | 9.941 | 9.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8639.9857 0 -8639.9857 -127.4071 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13814 ave 13814 max 13814 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: 448326 ave 448326 max 448326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448326 Ave neighs/atom = 174.04 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) = 9.941 | 9.941 | 9.941 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 -8639.9857 -8639.9857 51.496102 145.80808 5.7251107 -127.4071 -127.4071 -0.27216931 -380.66551 -1.2836243 2.6408217 1288.9191 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2576 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 | | 1.907e-06 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13814 ave 13814 max 13814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224163 ave 224163 max 224163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448326 ave 448326 max 448326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448326 Ave neighs/atom = 174.04 Neighbor list builds = 0 Dangerous builds = 0 2576 -8482.24759229899 eV 2.6408217163334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01