LAMMPS (24 Jan 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 = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -38.8005 0) to (27.4335 38.8005 5.13877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29419 6.12583 5.13877 Created 458 atoms create_atoms CPU = 0.000639915 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29419 6.12583 5.13877 Created 458 atoms create_atoms CPU = 0.000520945 secs 458 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 10 28 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3666.149 0 -3666.149 5980.5277 155 0 -3693.5161 0 -3693.5161 -2637.4711 Loop time of 31.8648 on 1 procs for 155 steps with 904 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 = -3666.14901357 -3693.51237811 -3693.51607161 Force two-norm initial, final = 33.6612 0.175771 Force max component initial, final = 9.48916 0.0447017 Final line search alpha, max atom move = 1 0.0447017 Iterations, force evaluations = 155 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.846 | 31.846 | 31.846 | 0.0 | 99.94 Neigh | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.01 Comm | 0.0085566 | 0.0085566 | 0.0085566 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008172 | | | 0.03 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3508 ave 3508 max 3508 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: 50940 ave 50940 max 50940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50940 Ave neighs/atom = 56.3496 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -3693.5161 0 -3693.5161 -2637.4711 10939.794 158 0 -3693.5501 0 -3693.5501 -242.25508 10920.868 Loop time of 0.421322 on 1 procs for 3 steps with 904 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 = -3693.51607161 -3693.54760337 -3693.55006452 Force two-norm initial, final = 31.6575 3.62106 Force max component initial, final = 29.8104 3.41748 Final line search alpha, max atom move = 0.000132537 0.000452942 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42075 | 0.42075 | 0.42075 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004716 | | | 0.11 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 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: 51580 ave 51580 max 51580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51580 Ave neighs/atom = 57.0575 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3693.5501 0 -3693.5501 -242.25508 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 atoms 209.7% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 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: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 57.4336 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) = 4.694 | 4.694 | 4.694 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 -3693.5501 -3693.5501 27.372793 77.601056 5.1412699 -242.25508 -242.25508 -500.26108 -53.220189 -173.28397 2.3822488 722.37748 Loop time of 1.19209e-06 on 1 procs for 0 steps with 904 atoms 251.7% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25960 ave 25960 max 25960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 57.4336 Neighbor list builds = 0 Dangerous builds = 0 904 -2305.69760677333 eV 2.38224883541578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32