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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -32.0513 0) to (6.40969 32.0513 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84581 3.84581 2.8665 Created 51 atoms create_atoms CPU = 0.000174999 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84581 3.84581 2.8665 Created 51 atoms create_atoms CPU = 2.98023e-05 secs 51 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 23 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.361 | 4.361 | 4.361 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -418.4531 0 -418.4531 -8014.4437 34 0 -420.11651 0 -420.11651 -20462.456 Loop time of 0.00549293 on 1 procs for 34 steps with 98 atoms 182.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -418.45309984 -420.116139033 -420.116511634 Force two-norm initial, final = 2.57492 0.0599268 Force max component initial, final = 1.04011 0.0218409 Final line search alpha, max atom move = 1 0.0218409 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004884 | 0.004884 | 0.004884 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 7.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002048 | | | 3.73 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1327 ave 1327 max 1327 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: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5624 Ave neighs/atom = 57.3878 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -420.11651 0 -420.11651 -20462.456 1177.7813 45 0 -420.21866 0 -420.21866 -1158.7671 1164.9087 Loop time of 0.00145698 on 1 procs for 11 steps with 98 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -420.116511634 -420.218643441 -420.218663493 Force two-norm initial, final = 22.5739 0.16546 Force max component initial, final = 19.0548 0.0945159 Final line search alpha, max atom move = 0.00426725 0.000403323 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 79.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002239 | | | 15.37 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1322 ave 1322 max 1322 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: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5766 Ave neighs/atom = 58.8367 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -420.21866 0 -420.21866 -1158.7671 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 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: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5990 Ave neighs/atom = 61.1224 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) = 4.512 | 4.512 | 4.512 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 -420.21866 -420.21866 6.4039127 64.102621 2.8377275 -1158.7671 -1158.7671 129.87683 -3631.5214 25.343266 2.4281241 74.743337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2995 ave 2995 max 2995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5990 Ave neighs/atom = 61.1224 Neighbor list builds = 0 Dangerous builds = 0 98 -420.218663493183 eV 2.42812409726869 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00