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 = 3.52 3.52 3.52 Created orthogonal box = (0 -41.6527 0) to (51.0096 41.6527 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1688 atoms create_atoms CPU = 0.000749111 secs 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1688 atoms create_atoms CPU = 0.000636101 secs 1688 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 13 20 3 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 7.878 | 7.878 | 7.878 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14592.886 0 -14592.886 439.51136 48 0 -14672.11 0 -14672.11 -17606.48 Loop time of 1.33039 on 1 procs for 48 steps with 3312 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 = -14592.8858769 -14672.0970043 -14672.1101653 Force two-norm initial, final = 33.5617 0.366931 Force max component initial, final = 3.1435 0.0368179 Final line search alpha, max atom move = 1 0.0368179 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 97.96 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 1.00 Comm | 0.0069885 | 0.0069885 | 0.0069885 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006823 | | | 0.51 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12372 ave 12372 max 12372 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: 739268 ave 739268 max 739268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739268 Ave neighs/atom = 223.209 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) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -14672.11 0 -14672.11 -17606.48 36639.032 53 0 -14673.221 0 -14673.221 -5718.9403 36388.503 Loop time of 0.101193 on 1 procs for 5 steps with 3312 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14672.1101653 -14673.2206956 -14673.2207389 Force two-norm initial, final = 456.388 0.460576 Force max component initial, final = 323.456 0.0846281 Final line search alpha, max atom move = 0.000694165 5.87458e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098762 | 0.098762 | 0.098762 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001935 | | | 1.91 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12624 ave 12624 max 12624 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: 740206 ave 740206 max 740206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740206 Ave neighs/atom = 223.492 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 8.029 | 8.029 | 8.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14673.221 0 -14673.221 -5718.9403 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: 12636 ave 12636 max 12636 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: 740918 ave 740918 max 740918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740918 Ave neighs/atom = 223.707 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) = 8.029 | 8.029 | 8.029 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 -14673.221 -14673.221 50.838783 83.305444 8.5920276 -5718.9403 -5718.9403 -3.7136707 -17155.552 2.4444095 2.3254131 1594.5933 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12636 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370459 ave 370459 max 370459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 740918 ave 740918 max 740918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740918 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 3312 -14673.2207389079 eV 2.32541307444915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01