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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -32.307 0) to (4.03802 32.307 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03802 4.03802 2.85531 Created 34 atoms create_atoms CPU = 0.000169039 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03802 4.03802 2.85531 Created 34 atoms create_atoms CPU = 2.90871e-05 secs 34 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 64 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -256.83069 0 -256.83069 -156.88078 1 0 -256.83081 0 -256.83081 -157.07376 Loop time of 0.00134802 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -256.830691523 -256.830691523 -256.830808802 Force two-norm initial, final = 0.0609736 0.0201672 Force max component initial, final = 0.0304852 0.0100794 Final line search alpha, max atom move = 1 0.0100794 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.241e-05 | | | 1.66 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867 ave 2867 max 2867 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 228 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -256.83081 0 -256.83081 -157.07376 744.98811 2 0 -256.83081 0 -256.83081 -56.713776 744.94606 Loop time of 0.00155902 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -256.830808802 -256.830808802 -256.830810337 Force two-norm initial, final = 0.0705841 0.029515 Force max component initial, final = 0.0595187 0.0211501 Final line search alpha, max atom move = 0.0168014 0.000355352 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001171 | | | 7.51 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867 ave 2867 max 2867 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 228 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -256.83081 0 -256.83081 -56.713776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867 ave 2867 max 2867 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: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 228 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) = 4.558 | 4.558 | 4.558 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 -256.83081 -256.83081 4.0379419 64.614059 2.8552079 -56.713776 -56.713776 45.487275 -205.50902 -10.119579 2.4727104 2.7476149e-05 Loop time of 1.90735e-06 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867 ave 2867 max 2867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 64 -256.830810337048 eV 2.47271039712331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00