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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -68.3588 0) to (41.8589 68.3588 8.45678) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84083 4.88252 5.63785 Created 2358 atoms create_atoms CPU = 0.00090909 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84083 4.88252 5.63785 Created 2358 atoms create_atoms CPU = 0.000780106 secs 2358 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 = 11 35 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 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 = 11 35 3 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) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20968.406 0 -20968.406 391.04847 12 0 -21019.609 0 -21019.609 -2797.6867 Loop time of 0.408803 on 1 procs for 12 steps with 4680 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20968.405612 -21019.5941175 -21019.6087613 Force two-norm initial, final = 72.1057 0.39747 Force max component initial, final = 11.2257 0.0432731 Final line search alpha, max atom move = 0.88328 0.0382223 Iterations, force evaluations = 12 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40427 | 0.40427 | 0.40427 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002305 | | | 0.56 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16307 ave 16307 max 16307 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: 932604 ave 932604 max 932604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932604 Ave neighs/atom = 199.274 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -21019.609 0 -21019.609 -2797.6867 48396.818 14 0 -21019.689 0 -21019.689 1460.0071 48347.169 Loop time of 0.0973752 on 1 procs for 2 steps with 4680 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21019.6087613 -21019.6866156 -21019.689246 Force two-norm initial, final = 207.301 0.645964 Force max component initial, final = 167.731 0.361329 Final line search alpha, max atom move = 6.24462e-05 2.25636e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095227 | 0.095227 | 0.095227 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001693 | | | 1.74 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16307 ave 16307 max 16307 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: 932328 ave 932328 max 932328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932328 Ave neighs/atom = 199.215 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 35 3 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21019.689 0 -21019.689 1460.0071 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4680 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 | | 1.907e-06 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16313 ave 16313 max 16313 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: 932424 ave 932424 max 932424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932424 Ave neighs/atom = 199.236 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) = 12.32 | 12.32 | 12.32 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 -21019.689 -21019.689 41.826677 136.71751 8.4546092 1460.0071 1460.0071 -11.964844 4403.0985 -11.112455 2.18892 1640.0844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16313 ave 16313 max 16313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466212 ave 466212 max 466212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 932424 ave 932424 max 932424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932424 Ave neighs/atom = 199.236 Neighbor list builds = 0 Dangerous builds = 0 4680 -21019.6892460386 eV 2.18891995507988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00