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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -38.8529 0) to (22.4296 38.8529 6.30219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90254 5.45253 6.30219 Created 458 atoms create_atoms CPU = 0.000334978 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90254 5.45253 6.30219 Created 458 atoms create_atoms CPU = 0.000201941 secs 458 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.438 | 5.438 | 5.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3029.4301 0 -3029.4301 657.24508 87 0 -3049.2986 0 -3049.2986 -13778.234 Loop time of 1.08693 on 1 procs for 87 steps with 900 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.43010682 -3049.2958323 -3049.29861825 Force two-norm initial, final = 26.6046 0.147541 Force max component initial, final = 7.88298 0.0139284 Final line search alpha, max atom move = 1 0.0139284 Iterations, force evaluations = 87 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 97.16 Neigh | 0.019255 | 0.019255 | 0.019255 | 0.0 | 1.77 Comm | 0.0076044 | 0.0076044 | 0.0076044 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003977 | | | 0.37 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 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: 284512 ave 284512 max 284512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284512 Ave neighs/atom = 316.124 Neighbor list builds = 3 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -3049.2986 0 -3049.2986 -13778.234 10984.168 91 0 -3049.4348 0 -3049.4348 -6893.7825 10930.002 Loop time of 0.0549479 on 1 procs for 4 steps with 900 atoms 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3049.29861825 -3049.43479318 -3049.43480481 Force two-norm initial, final = 77.8209 0.204114 Force max component initial, final = 57.5245 0.0660022 Final line search alpha, max atom move = 0.00322661 0.000212963 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053651 | 0.053651 | 0.053651 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009892 | | | 1.80 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 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: 284468 ave 284468 max 284468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284468 Ave neighs/atom = 316.076 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3049.4348 0 -3049.4348 -6893.7825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 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: 284732 ave 284732 max 284732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284732 Ave neighs/atom = 316.369 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) = 5.576 | 5.576 | 5.576 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 -3049.4348 -3049.4348 22.375635 77.705838 6.286244 -6893.7825 -6893.7825 9.6516435 -20683.38 -7.6189111 2.3281369 660.67593 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142366 ave 142366 max 142366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284732 ave 284732 max 284732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284732 Ave neighs/atom = 316.369 Neighbor list builds = 0 Dangerous builds = 0 900 -3049.43480481036 eV 2.32813689267908 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01