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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -51.6356 0) to (36.5093 51.6356 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72695 4.55576 5.11233 Created 823 atoms create_atoms CPU = 0.000497103 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72695 4.55576 5.11233 Created 823 atoms create_atoms CPU = 0.000375032 secs 823 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 25 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 39 atoms, new total = 1607 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.957 | 5.957 | 5.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5643.5803 0 -5643.5803 -2752.6997 189 0 -5673.5349 0 -5673.5349 -11552.42 Loop time of 2.5226 on 1 procs for 189 steps with 1607 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 = -5643.58032351 -5673.53043614 -5673.53487307 Force two-norm initial, final = 31.742 0.227461 Force max component initial, final = 6.39788 0.0681857 Final line search alpha, max atom move = 0.915139 0.0623994 Iterations, force evaluations = 189 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4401 | 2.4401 | 2.4401 | 0.0 | 96.73 Neigh | 0.047033 | 0.047033 | 0.047033 | 0.0 | 1.86 Comm | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01305 | | | 0.52 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10020 ave 10020 max 10020 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: 323268 ave 323268 max 323268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323268 Ave neighs/atom = 201.162 Neighbor list builds = 6 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.957 | 5.957 | 5.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -5673.5349 0 -5673.5349 -11552.42 19275.299 194 0 -5674.0047 0 -5674.0047 -1625.1062 19137.225 Loop time of 0.0654771 on 1 procs for 5 steps with 1607 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5673.53487307 -5674.00464855 -5674.0046789 Force two-norm initial, final = 183.547 0.334319 Force max component initial, final = 133.982 0.0755931 Final line search alpha, max atom move = 0.00144405 0.00010916 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063396 | 0.063396 | 0.063396 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001601 | | | 2.45 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10020 ave 10020 max 10020 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: 323192 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 201.115 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 6.095 | 6.095 | 6.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5674.0047 0 -5674.0047 -1625.1062 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10053 ave 10053 max 10053 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: 331862 ave 331862 max 331862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331862 Ave neighs/atom = 206.51 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) = 6.095 | 6.095 | 6.095 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 -5674.0047 -5674.0047 36.38558 103.27115 5.0929646 -1625.1062 -1625.1062 -6.3072376 -4875.0668 6.0553286 2.3614699 944.24797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10053 ave 10053 max 10053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165931 ave 165931 max 165931 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331862 ave 331862 max 331862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331862 Ave neighs/atom = 206.51 Neighbor list builds = 0 Dangerous builds = 0 1607 -5674.00467889887 eV 2.36146986249313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02