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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -52.7335 0) to (37.2857 52.7335 4.93861) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88722 6.01307 4.93861 Created 916 atoms create_atoms CPU = 0.000734091 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88722 6.01307 4.93861 Created 916 atoms create_atoms CPU = 0.000616074 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 27 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1824 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5989.8173 0 -5989.8173 14770.438 38 0 -6048.1636 0 -6048.1636 2300.1728 Loop time of 0.511989 on 1 procs for 38 steps with 1824 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5989.81732126 -6048.15846763 -6048.16355459 Force two-norm initial, final = 63.8115 0.198675 Force max component initial, final = 12.9321 0.0453316 Final line search alpha, max atom move = 1 0.0453316 Iterations, force evaluations = 38 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49547 | 0.49547 | 0.49547 | 0.0 | 96.77 Neigh | 0.0089951 | 0.0089951 | 0.0089951 | 0.0 | 1.76 Comm | 0.0045438 | 0.0045438 | 0.0045438 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002982 | | | 0.58 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10208 ave 10208 max 10208 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: 363744 ave 363744 max 363744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363744 Ave neighs/atom = 199.421 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -6048.1636 0 -6048.1636 2300.1728 19420.656 40 0 -6048.1756 0 -6048.1756 964.13262 19445.449 Loop time of 0.0423491 on 1 procs for 2 steps with 1824 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6048.16355459 -6048.17533034 -6048.17560149 Force two-norm initial, final = 26.1008 0.257286 Force max component initial, final = 20.2943 0.133047 Final line search alpha, max atom move = 0.000594496 7.90958e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041087 | 0.041087 | 0.041087 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009384 | | | 2.22 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10208 ave 10208 max 10208 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: 363856 ave 363856 max 363856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363856 Ave neighs/atom = 199.482 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6048.1756 0 -6048.1756 964.13262 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10208 ave 10208 max 10208 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: 363840 ave 363840 max 363840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363840 Ave neighs/atom = 199.474 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) = 6.123 | 6.123 | 6.123 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 -6048.1756 -6048.1756 37.300834 105.46692 4.9429152 964.13262 964.13262 -7.9870268 2911.3566 -10.971741 2.2922762 616.31764 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10208 ave 10208 max 10208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181920 ave 181920 max 181920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363840 ave 363840 max 363840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363840 Ave neighs/atom = 199.474 Neighbor list builds = 0 Dangerous builds = 0 1824 -5971.15969652106 eV 2.2922762158884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00