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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -48.2989 0) to (59.1488 48.2989 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.75986 6.20933 6.66531 Created 1685 atoms create_atoms CPU = 0.00051713 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.75986 6.20933 6.66531 Created 1685 atoms create_atoms CPU = 0.000465155 secs 1685 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 16 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3312 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11791.812 0 -11791.812 -1721.8085 48 0 -11831.514 0 -11831.514 -8048.1796 Loop time of 2.94978 on 1 procs for 48 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11791.8121259 -11831.5043413 -11831.5139964 Force two-norm initial, final = 17.2847 0.175741 Force max component initial, final = 1.81619 0.00933365 Final line search alpha, max atom move = 1 0.00933365 Iterations, force evaluations = 48 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9014 | 2.9014 | 2.9014 | 0.0 | 98.36 Neigh | 0.031992 | 0.031992 | 0.031992 | 0.0 | 1.08 Comm | 0.0099235 | 0.0099235 | 0.0099235 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006462 | | | 0.22 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16568 ave 16568 max 16568 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: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403880 Ave neighs/atom = 423.877 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -11831.514 0 -11831.514 -8048.1796 57124.82 53 0 -11832.438 0 -11832.438 -1530.2873 56723.655 Loop time of 0.239215 on 1 procs for 5 steps with 3312 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11831.5139964 -11832.4365866 -11832.4379405 Force two-norm initial, final = 367.404 0.232196 Force max component initial, final = 270.754 0.0324273 Final line search alpha, max atom move = 0.000164421 5.33173e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23648 | 0.23648 | 0.23648 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002015 | | | 0.84 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16787 ave 16787 max 16787 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: 1.4057e+06 ave 1.4057e+06 max 1.4057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1405696 Ave neighs/atom = 424.425 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 14.06 | 14.06 | 14.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11832.438 0 -11832.438 -1530.2873 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17049 ave 17049 max 17049 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: 1.40812e+06 ave 1.40812e+06 max 1.40812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1408116 Ave neighs/atom = 425.156 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) = 14.06 | 14.06 | 14.06 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 -11832.438 -11832.438 58.971224 96.597748 9.9576547 -1530.2873 -1530.2873 -0.91316926 -4589.4528 -0.49587068 2.6913381 2054.1651 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17049 ave 17049 max 17049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704058 ave 704058 max 704058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.40812e+06 ave 1.40812e+06 max 1.40812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1408116 Ave neighs/atom = 425.156 Neighbor list builds = 0 Dangerous builds = 0 3312 -11832.4379405205 eV 2.69133814909337 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03