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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -56.5054 0) to (34.6002 56.5054 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58067 5.46792 5.85897 Created 1491 atoms create_atoms CPU = 0.000727892 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58067 5.46792 5.85897 Created 1491 atoms create_atoms CPU = 0.000586033 secs 1491 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 28 3 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.025 | 7.025 | 7.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10321.248 0 -10321.248 3906.3423 31 0 -10367.594 0 -10367.594 -6200.4708 Loop time of 1.93891 on 1 procs for 31 steps with 2952 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10321.2476519 -10367.5861544 -10367.5944101 Force two-norm initial, final = 57.797 0.293019 Force max component initial, final = 10.4362 0.0828582 Final line search alpha, max atom move = 1 0.0828582 Iterations, force evaluations = 31 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9138 | 1.9138 | 1.9138 | 0.0 | 98.70 Neigh | 0.017408 | 0.017408 | 0.017408 | 0.0 | 0.90 Comm | 0.0040362 | 0.0040362 | 0.0040362 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003676 | | | 0.19 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11654 ave 11654 max 11654 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: 589394 ave 589394 max 589394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589394 Ave neighs/atom = 199.659 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -10367.594 0 -10367.594 -6200.4708 34364.538 34 0 -10367.778 0 -10367.778 -1847.1933 34258.081 Loop time of 0.209633 on 1 procs for 3 steps with 2952 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10367.5944101 -10367.77451 -10367.7780838 Force two-norm initial, final = 153.634 0.29837 Force max component initial, final = 129.646 0.0744468 Final line search alpha, max atom move = 9.66654e-05 7.19643e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20799 | 0.20799 | 0.20799 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001291 | | | 0.62 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11651 ave 11651 max 11651 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: 590234 ave 590234 max 590234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590234 Ave neighs/atom = 199.944 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.544 | 7.544 | 7.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10367.778 0 -10367.778 -1847.1933 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11651 ave 11651 max 11651 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: 590528 ave 590528 max 590528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590528 Ave neighs/atom = 200.043 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) = 7.544 | 7.544 | 7.544 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 -10367.778 -10367.778 34.574054 113.01083 8.7678406 -1847.1933 -1847.1933 -0.22987133 -5541.2814 -0.068483651 2.2997406 926.87742 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11651 ave 11651 max 11651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295264 ave 295264 max 295264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590528 ave 590528 max 590528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590528 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 2952 -10367.7780838174 eV 2.29974064373407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02