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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -30.4889 0) to (17.6011 30.4889 4.94549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63188 4.27874 4.94549 Created 230 atoms create_atoms CPU = 0.000197172 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63188 4.27874 4.94549 Created 230 atoms create_atoms CPU = 0.000138998 secs 230 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 16 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 452 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1779.3501 0 -1779.3501 44695.598 41 0 -1850.7642 0 -1850.7642 -12314.919 Loop time of 0.162739 on 1 procs for 41 steps with 452 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1779.35009252 -1850.76233145 -1850.76417525 Force two-norm initial, final = 167.043 0.207099 Force max component initial, final = 54.2056 0.0755581 Final line search alpha, max atom move = 1 0.0755581 Iterations, force evaluations = 41 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15956 | 0.15956 | 0.15956 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00117 | | | 0.72 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3965 ave 3965 max 3965 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: 75392 ave 75392 max 75392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75392 Ave neighs/atom = 166.796 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1850.7642 0 -1850.7642 -12314.919 5307.885 47 0 -1850.8915 0 -1850.8915 -2933.4643 5279.0778 Loop time of 0.017525 on 1 procs for 6 steps with 452 atoms 114.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1850.76417525 -1850.8914115 -1850.8915174 Force two-norm initial, final = 54.8076 0.304398 Force max component initial, final = 50.0268 0.0934133 Final line search alpha, max atom move = 0.000625529 5.84327e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016664 | 0.016664 | 0.016664 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006692 | | | 3.82 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3967 ave 3967 max 3967 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: 75612 ave 75612 max 75612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75612 Ave neighs/atom = 167.283 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1850.8915 0 -1850.8915 -2933.4643 Loop time of 1.09673e-05 on 1 procs for 0 steps with 452 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 | | 1.097e-05 | | |100.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3967 ave 3967 max 3967 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: 75668 ave 75668 max 75668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75668 Ave neighs/atom = 167.407 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) = 4.628 | 4.628 | 4.628 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 -1850.8915 -1850.8915 17.516812 60.977801 4.9423242 -2933.4643 -2933.4643 -5.2417472 -8777.2248 -17.926414 2.2425142 310.82791 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3967 ave 3967 max 3967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37834 ave 37834 max 37834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75668 ave 75668 max 75668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75668 Ave neighs/atom = 167.407 Neighbor list builds = 0 Dangerous builds = 0 452 -1850.89151740421 eV 2.2425142123682 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00