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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -58.4296 0) to (41.3132 58.4296 5.47207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.52314 5.63757 5.47207 Created 916 atoms create_atoms CPU = 0.000598907 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.52314 5.63757 5.47207 Created 916 atoms create_atoms CPU = 0.000502825 secs 916 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 11 29 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.585 | 5.585 | 5.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5704.8127 0 -5704.8127 291.43544 81 0 -5755.7727 0 -5755.7727 -14463.906 Loop time of 0.986729 on 1 procs for 81 steps with 1800 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5704.81271728 -5755.76791809 -5755.77272856 Force two-norm initial, final = 60.157 0.211684 Force max component initial, final = 12.3606 0.0205367 Final line search alpha, max atom move = 1 0.0205367 Iterations, force evaluations = 81 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95787 | 0.95787 | 0.95787 | 0.0 | 97.08 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 1.34 Comm | 0.0093544 | 0.0093544 | 0.0093544 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006284 | | | 0.64 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9640 ave 9640 max 9640 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: 261256 ave 261256 max 261256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261256 Ave neighs/atom = 145.142 Neighbor list builds = 2 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -5755.7727 0 -5755.7727 -14463.906 26418.203 86 0 -5756.6422 0 -5756.6422 -2839.7795 26202.285 Loop time of 0.047493 on 1 procs for 5 steps with 1800 atoms 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5755.77272856 -5756.64120892 -5756.64224673 Force two-norm initial, final = 297.604 1.15052 Force max component initial, final = 211.1 0.867406 Final line search alpha, max atom move = 0.000119089 0.000103298 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045811 | 0.045811 | 0.045811 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001293 | | | 2.72 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9648 ave 9648 max 9648 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: 260904 ave 260904 max 260904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260904 Ave neighs/atom = 144.947 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.724 | 5.724 | 5.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5756.6422 0 -5756.6422 -2839.7795 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9680 ave 9680 max 9680 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: 281856 ave 281856 max 281856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281856 Ave neighs/atom = 156.587 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) = 5.724 | 5.724 | 5.724 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 -5756.6422 -5756.6422 41.146769 116.85915 5.4492996 -2839.7795 -2839.7795 52.825081 -8530.3072 -41.856392 2.5614853 757.38902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140928 ave 140928 max 140928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281856 ave 281856 max 281856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281856 Ave neighs/atom = 156.587 Neighbor list builds = 0 Dangerous builds = 0 1800 -5756.6422467345 eV 2.56148529805352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01