LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.5654 0) to (57.5613 57.5654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 809 atoms create_atoms CPU = 0.000253916 secs 809 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 809 atoms create_atoms CPU = 0.000180006 secs 809 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 31 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1595 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.4234 0 -5334.4234 -900.74586 378 0 -5352.5267 0 -5352.5267 -5221.034 Loop time of 2.75248 on 1 procs for 378 steps with 1595 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5334.42341838 -5352.52674823 -5352.52674823 Force two-norm initial, final = 20.3785 1.57684e-06 Force max component initial, final = 4.90085 4.49789e-07 Final line search alpha, max atom move = 1 4.49789e-07 Iterations, force evaluations = 378 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6783 | 2.6783 | 2.6783 | 0.0 | 97.31 Neigh | 0.013064 | 0.013064 | 0.013064 | 0.0 | 0.47 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02358 | | | 0.86 Nlocal: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9798 ave 9798 max 9798 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: 206236 ave 206236 max 206236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206236 Ave neighs/atom = 129.302 Neighbor list builds = 3 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -5352.5267 0 -5352.5267 -5221.034 26839.66 1378 0 -5352.7545 0 -5352.7545 -976.13871 26691.193 Loop time of 8.23427 on 1 procs for 1000 steps with 1595 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5352.52674823 -5352.75450664 -5352.7545068 Force two-norm initial, final = 114.072 0.0388683 Force max component initial, final = 85.2421 0.0370242 Final line search alpha, max atom move = 0.0612452 0.00226755 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7705 | 7.7705 | 7.7705 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 1.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3629 | | | 4.41 Nlocal: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9795 ave 9795 max 9795 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: 205818 ave 205818 max 205818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205818 Ave neighs/atom = 129.039 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5352.7545 0 -5352.7545 -976.13871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1595 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: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9805 ave 9805 max 9805 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: 206596 ave 206596 max 206596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206596 Ave neighs/atom = 129.527 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.66 | 5.66 | 5.66 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 -5352.7545 -5352.7545 57.442332 115.13073 4.0359396 -976.13871 -976.13871 -2.2178354 -2926.6104 0.41208155 2.5840027 616.40147 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1595 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: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9805 ave 9805 max 9805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103298 ave 103298 max 103298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206596 ave 206596 max 206596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206596 Ave neighs/atom = 129.527 Neighbor list builds = 0 Dangerous builds = 0 1595 -5352.75450679594 eV 2.58400273687794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11