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 -53.8762 0) to (26.9367 53.8762 2.85528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93457 3.93457 2.85528 Created 357 atoms create_atoms CPU = 0.000169992 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93457 3.93457 2.85528 Created 357 atoms create_atoms CPU = 0.000108957 secs 357 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 = 7 28 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 712 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 = 7 28 1 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2802.9241 0 -2802.9241 65178.032 24 0 -2923.8783 0 -2923.8783 4872.0399 Loop time of 0.120819 on 1 procs for 24 steps with 712 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2802.92413203 -2923.87538586 -2923.87828047 Force two-norm initial, final = 174.017 0.173803 Force max component initial, final = 53.4698 0.0261377 Final line search alpha, max atom move = 1 0.0261377 Iterations, force evaluations = 24 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11807 | 0.11807 | 0.11807 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008841 | | | 0.73 Nlocal: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 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: 119768 ave 119768 max 119768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119768 Ave neighs/atom = 168.213 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2923.8783 0 -2923.8783 4872.0399 8287.4133 29 0 -2923.9849 0 -2923.9849 2306.5634 8296.161 Loop time of 0.026161 on 1 procs for 5 steps with 712 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2923.87828047 -2923.98361651 -2923.98485531 Force two-norm initial, final = 38.6039 0.550692 Force max component initial, final = 35.3382 0.375062 Final line search alpha, max atom move = 0.000326824 0.000122579 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024918 | 0.024918 | 0.024918 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009251 | | | 3.54 Nlocal: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 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: 119140 ave 119140 max 119140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119140 Ave neighs/atom = 167.331 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 = 7 28 1 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2923.9849 0 -2923.9849 2306.5634 Loop time of 1.19209e-06 on 1 procs for 0 steps with 712 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: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 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: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 167.32 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) = 5.085 | 5.085 | 5.085 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 -2923.9849 -2923.9849 26.845854 107.75233 2.8679612 2306.5634 2306.5634 -72.188773 7054.2882 -62.409203 2.3514655 239.39108 Loop time of 9.53674e-07 on 1 procs for 0 steps with 712 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: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 167.32 Neighbor list builds = 0 Dangerous builds = 0 712 -2923.98485531258 eV 2.35146553239797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00