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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -44.2004 0) to (10.4174 44.2004 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73518 5.35724 4.44199 Created 134 atoms create_atoms CPU = 0.000277996 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73518 5.35724 4.44199 Created 134 atoms create_atoms CPU = 0.000128031 secs 134 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 16 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1719.4818 0 -1719.4818 5703.017 47 0 -1752.9962 0 -1752.9962 -35916.093 Loop time of 0.241385 on 1 procs for 47 steps with 260 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1719.48182904 -1752.99501743 -1752.99624806 Force two-norm initial, final = 43.6836 0.170343 Force max component initial, final = 18.0042 0.0215338 Final line search alpha, max atom move = 1 0.0215338 Iterations, force evaluations = 47 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23234 | 0.23234 | 0.23234 | 0.0 | 96.25 Neigh | 0.004792 | 0.004792 | 0.004792 | 0.0 | 1.99 Comm | 0.0032735 | 0.0032735 | 0.0032735 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000984 | | | 0.41 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6562 ave 6562 max 6562 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: 104844 ave 104844 max 104844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104844 Ave neighs/atom = 403.246 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1752.9962 0 -1752.9962 -35916.093 4090.658 80 0 -1757.7629 0 -1757.7629 2815.4196 4028.6929 Loop time of 0.0850859 on 1 procs for 33 steps with 260 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1752.99624806 -1757.76120283 -1757.76289716 Force two-norm initial, final = 279.719 2.70459 Force max component initial, final = 272.771 1.79835 Final line search alpha, max atom move = 0.000190172 0.000341996 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081351 | 0.081351 | 0.081351 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002684 | | | 3.15 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6580 ave 6580 max 6580 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: 104928 ave 104928 max 104928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104928 Ave neighs/atom = 403.569 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1757.7629 0 -1757.7629 2815.4196 Loop time of 9.53674e-07 on 1 procs for 0 steps with 260 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 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: 106760 ave 106760 max 106760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106760 Ave neighs/atom = 410.615 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) = 5.053 | 5.053 | 5.053 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 -1757.7629 -1757.7629 10.111228 88.400811 4.5071707 2815.4196 2815.4196 -439.56792 9611.5095 -725.68278 2.6418852 478.04318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 260 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53380 ave 53380 max 53380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106760 ave 106760 max 106760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106760 Ave neighs/atom = 410.615 Neighbor list builds = 0 Dangerous builds = 0 260 -1757.76289715807 eV 2.64188521355441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00