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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -51.9075 0) to (18.351 51.9075 4.05307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92345 4.43088 4.05307 Created 330 atoms create_atoms CPU = 0.000377178 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92345 4.43088 4.05307 Created 330 atoms create_atoms CPU = 0.000227928 secs 330 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 652 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2768.9841 0 -2768.9841 8722.8001 15 0 -2786.6371 0 -2786.6371 -3485.681 Loop time of 0.0505991 on 1 procs for 15 steps with 652 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2768.98411917 -2786.63474198 -2786.63713563 Force two-norm initial, final = 40.7763 0.165867 Force max component initial, final = 11.6481 0.0385916 Final line search alpha, max atom move = 1 0.0385916 Iterations, force evaluations = 15 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049411 | 0.049411 | 0.049411 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004475 | | | 0.88 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 108192 ave 108192 max 108192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108192 Ave neighs/atom = 165.939 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -2786.6371 0 -2786.6371 -3485.681 7721.5547 17 0 -2786.6596 0 -2786.6596 151.56632 7704.5641 Loop time of 0.0102179 on 1 procs for 2 steps with 652 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2786.63713563 -2786.65864692 -2786.65964351 Force two-norm initial, final = 28.6417 1.16517 Force max component initial, final = 22.7457 1.08643 Final line search alpha, max atom move = 0.00018271 0.000198502 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097258 | 0.0097258 | 0.0097258 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003653 | | | 3.57 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 107852 ave 107852 max 107852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107852 Ave neighs/atom = 165.417 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2786.6596 0 -2786.6596 151.56632 Loop time of 1.90735e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 107900 ave 107900 max 107900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107900 Ave neighs/atom = 165.491 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) = 5.068 | 5.068 | 5.068 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 -2786.6596 -2786.6596 18.334949 103.81494 4.0477017 151.56632 151.56632 225.72731 308.46333 -79.49169 2.2950765 326.74202 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53950 ave 53950 max 53950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107900 ave 107900 max 107900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107900 Ave neighs/atom = 165.491 Neighbor list builds = 0 Dangerous builds = 0 652 -2786.6596435058 eV 2.29507648423141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00