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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -53.5899 0) to (26.7932 53.5899 3.51812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61952 4.61952 3.51812 Created 466 atoms create_atoms CPU = 0.000264883 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61952 4.61952 3.51812 Created 466 atoms create_atoms CPU = 0.000153065 secs 466 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 23 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4003.4547 0 -4003.4547 7745.94 20 0 -4017.7306 0 -4017.7306 -5637.1942 Loop time of 0.225426 on 1 procs for 20 steps with 920 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4003.45466239 -4017.72709944 -4017.73060418 Force two-norm initial, final = 51.7685 0.18372 Force max component initial, final = 12.9388 0.0340597 Final line search alpha, max atom move = 1 0.0340597 Iterations, force evaluations = 20 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21665 | 0.21665 | 0.21665 | 0.0 | 96.11 Neigh | 0.005681 | 0.005681 | 0.005681 | 0.0 | 2.52 Comm | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000879 | | | 0.39 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11149 ave 11149 max 11149 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: 295312 ave 295312 max 295312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295312 Ave neighs/atom = 320.991 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.84 | 5.84 | 5.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -4017.7306 0 -4017.7306 -5637.1942 10102.965 22 0 -4017.7741 0 -4017.7741 -1024.6112 10076.307 Loop time of 0.0318842 on 1 procs for 2 steps with 920 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4017.73060418 -4017.77094601 -4017.77411517 Force two-norm initial, final = 46.7343 2.51702 Force max component initial, final = 34.1311 2.11273 Final line search alpha, max atom move = 9.55629e-05 0.000201898 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031121 | 0.031121 | 0.031121 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005283 | | | 1.66 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11149 ave 11149 max 11149 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: 295236 ave 295236 max 295236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295236 Ave neighs/atom = 320.909 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.978 | 5.978 | 5.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4017.7741 0 -4017.7741 -1024.6112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11149 ave 11149 max 11149 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: 295676 ave 295676 max 295676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295676 Ave neighs/atom = 321.387 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) = 5.978 | 5.978 | 5.978 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 -4017.7741 -4017.7741 26.760857 107.17989 3.5130804 -1024.6112 -1024.6112 335.52705 -3194.2325 -215.12818 2.1936336 357.31075 Loop time of 2.14577e-06 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11149 ave 11149 max 11149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147838 ave 147838 max 147838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295676 ave 295676 max 295676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295676 Ave neighs/atom = 321.387 Neighbor list builds = 0 Dangerous builds = 0 920 -4017.77411516742 eV 2.19363357723418 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00