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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -65.5204 0) to (65.5164 65.5204 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60178 5.60178 3.99461 Created 1078 atoms create_atoms CPU = 0.000417948 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60178 5.60178 3.99461 Created 1078 atoms create_atoms CPU = 0.000277996 secs 1078 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6948.0278 0 -6948.0278 1228.0448 379 0 -6975.8366 0 -6975.8366 -3409.6732 Loop time of 10.2272 on 1 procs for 379 steps with 2128 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 = -6948.02779553 -6975.83660654 -6975.83660654 Force two-norm initial, final = 21.7173 1.3753e-05 Force max component initial, final = 5.08721 1.7498e-06 Final line search alpha, max atom move = 1 1.7498e-06 Iterations, force evaluations = 379 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 98.92 Neigh | 0.02624 | 0.02624 | 0.02624 | 0.0 | 0.26 Comm | 0.051828 | 0.051828 | 0.051828 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03237 | | | 0.32 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434 ave 12434 max 12434 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: 277028 ave 277028 max 277028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277028 Ave neighs/atom = 130.182 Neighbor list builds = 4 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 : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 379 0 -6975.8366 0 -6975.8366 -3409.6732 34295.044 436 0 -6975.9579 0 -6975.9579 -1602.8961 34136.704 Loop time of 1.93168 on 1 procs for 57 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6975.83660654 -6975.95793934 -6975.95793934 Force two-norm initial, final = 60.1901 0.0264272 Force max component initial, final = 51.2037 0.0178256 Final line search alpha, max atom move = 1.50484e-05 2.68247e-07 Iterations, force evaluations = 57 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085189 | 0.0085189 | 0.0085189 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03012 | | | 1.56 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425 ave 12425 max 12425 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: 277092 ave 277092 max 277092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277092 Ave neighs/atom = 130.212 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.777 | 5.777 | 5.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6975.9579 0 -6975.9579 -1602.8961 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434 ave 12434 max 12434 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: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 130.496 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) = 5.777 | 5.777 | 5.777 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 -6975.9579 -6975.9579 65.524603 131.04089 3.9756703 -1602.8961 -1602.8961 -0.83673513 -4807.3845 -0.46722515 2.5336544 563.6721 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434 ave 12434 max 12434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 130.496 Neighbor list builds = 0 Dangerous builds = 0 2128 -6975.9579393437 eV 2.53365441858604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12