LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -31.4973 0) to (6.2989 31.4973 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.77934 3.77934 2.81696 Created 51 atoms create_atoms CPU = 0.000185013 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.77934 3.77934 2.81696 Created 51 atoms create_atoms CPU = 6.00815e-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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 99 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.403 | 4.403 | 4.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -384.70727 0 -384.70727 23359.802 54 0 -393.85362 0 -393.85362 14679.928 Loop time of 0.0594661 on 1 procs for 54 steps with 99 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 = -384.7072736 -393.853240456 -393.853621133 Force two-norm initial, final = 39.7454 0.0673906 Force max component initial, final = 21.4187 0.0146103 Final line search alpha, max atom move = 1 0.0146103 Iterations, force evaluations = 54 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057309 | 0.057309 | 0.057309 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000468 | | | 0.79 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 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: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 179.374 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -393.85362 0 -393.85362 14679.928 1117.7606 152 0 -395.61356 0 -395.61356 19048.347 1111.3513 Loop time of 0.0628111 on 1 procs for 98 steps with 99 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 = -393.853621133 -395.613272869 -395.613557818 Force two-norm initial, final = 37.2673 0.567906 Force max component initial, final = 28.6463 0.338044 Final line search alpha, max atom move = 0.0015745 0.00053225 Iterations, force evaluations = 98 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056603 | 0.056603 | 0.056603 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004572 | | | 7.28 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2777 ave 2777 max 2777 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: 17440 ave 17440 max 17440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17440 Ave neighs/atom = 176.162 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -395.61356 0 -395.61356 19048.347 Loop time of 2.14577e-06 on 1 procs for 0 steps with 99 atoms 93.2% 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890 ave 2890 max 2890 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: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 179.253 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) = 4.543 | 4.543 | 4.543 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 -395.61356 -395.61356 6.544303 62.994674 2.6957781 19048.347 19048.347 -506.32668 57810.172 -158.80599 2.3251504 145.32161 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 atoms 314.6% 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 179.253 Neighbor list builds = 0 Dangerous builds = 0 99 -395.613557818412 eV 2.3251504390893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00