LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -52.8295 0) to (52.8254 52.8295 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.35033 4.35033 4.05153 Created 681 atoms create_atoms CPU = 0.000337124 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.35033 4.35033 4.05153 Created 681 atoms create_atoms CPU = 0.000144958 secs 681 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 27 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1339 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4459.3468 0 -4459.3468 3700.47 326 0 -4483.1772 0 -4483.1772 -7661.501 Loop time of 2.58842 on 1 procs for 326 steps with 1339 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 = -4459.34675099 -4483.17715428 -4483.17715428 Force two-norm initial, final = 43.283 1.36189e-05 Force max component initial, final = 12.2282 2.38959e-06 Final line search alpha, max atom move = 1 2.38959e-06 Iterations, force evaluations = 326 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5306 | 2.5306 | 2.5306 | 0.0 | 97.77 Neigh | 0.0042491 | 0.0042491 | 0.0042491 | 0.0 | 0.16 Comm | 0.033888 | 0.033888 | 0.033888 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01965 | | | 0.76 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 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: 177438 ave 177438 max 177438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177438 Ave neighs/atom = 132.515 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 : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326 0 -4483.1772 0 -4483.1772 -7661.501 22613.522 1326 0 -4483.339 0 -4483.339 -3347.6451 22509.763 Loop time of 7.81734 on 1 procs for 1000 steps with 1339 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4483.17715428 -4483.33895821 -4483.33895825 Force two-norm initial, final = 97.9238 0.0171381 Force max component initial, final = 73.4941 0.0137374 Final line search alpha, max atom move = 0.0801389 0.0011009 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4199 | 7.4199 | 7.4199 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088525 | 0.088525 | 0.088525 | 0.0 | 1.13 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3089 | | | 3.95 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 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: 177424 ave 177424 max 177424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177424 Ave neighs/atom = 132.505 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.209 | 5.209 | 5.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4483.339 0 -4483.339 -3347.6451 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 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: 177546 ave 177546 max 177546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177546 Ave neighs/atom = 132.596 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.209 | 5.209 | 5.209 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 -4483.339 -4483.339 52.675031 105.65898 4.0444522 -3347.6451 -3347.6451 -0.19266659 -10041.767 -0.97608026 2.637863 226.53544 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88773 ave 88773 max 88773 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177546 ave 177546 max 177546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177546 Ave neighs/atom = 132.596 Neighbor list builds = 0 Dangerous builds = 0 1339 -4483.33895823328 eV 2.63786301906325 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10