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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -51.7143 0) to (18.2825 51.7143 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73992 5.74565 4.97587 Created 433 atoms create_atoms CPU = 0.000732899 secs 433 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73992 5.74565 4.97587 Created 433 atoms create_atoms CPU = 0.000582933 secs 433 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 = 5 26 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 856 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 = 5 26 2 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) = 5.02 | 5.02 | 5.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3663.3659 0 -3663.3659 12347.644 65 0 -3705.5612 0 -3705.5612 -12155.722 Loop time of 0.440672 on 1 procs for 65 steps with 856 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 = -3663.36592569 -3705.55752468 -3705.56121322 Force two-norm initial, final = 77.7298 0.204302 Force max component initial, final = 26.5294 0.0240128 Final line search alpha, max atom move = 1 0.0240128 Iterations, force evaluations = 65 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42887 | 0.42887 | 0.42887 | 0.0 | 97.32 Neigh | 0.004719 | 0.004719 | 0.004719 | 0.0 | 1.07 Comm | 0.0046482 | 0.0046482 | 0.0046482 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002438 | | | 0.55 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 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: 169548 ave 169548 max 169548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169548 Ave neighs/atom = 198.07 Neighbor list builds = 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3705.5612 0 -3705.5612 -12155.722 9409.0674 69 0 -3705.6933 0 -3705.6933 -3297.3811 9369.2125 Loop time of 0.0320358 on 1 procs for 4 steps with 856 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 = -3705.56121322 -3705.6910883 -3705.6932574 Force two-norm initial, final = 84.906 0.343557 Force max component initial, final = 65.7295 0.0493713 Final line search alpha, max atom move = 0.000158686 7.83455e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030893 | 0.030893 | 0.030893 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008581 | | | 2.68 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 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: 169784 ave 169784 max 169784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169784 Ave neighs/atom = 198.346 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 = 5 26 2 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3705.6933 0 -3705.6933 -3297.3811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 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: 169856 ave 169856 max 169856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169856 Ave neighs/atom = 198.43 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) = 5.159 | 5.159 | 5.159 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 -3705.6933 -3705.6933 18.225367 103.42865 4.9703385 -3297.3811 -3297.3811 8.4163137 -9900.3436 -0.21592459 2.2242916 436.81005 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 atoms 139.8% 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84928 ave 84928 max 84928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169856 ave 169856 max 169856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169856 Ave neighs/atom = 198.43 Neighbor list builds = 0 Dangerous builds = 0 856 -3705.69325740259 eV 2.22429159214426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00