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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -57.6156 0) to (35.28 57.6156 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000645876 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000519991 secs 1491 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2940 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.109 | 6.109 | 6.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11686.561 0 -11686.561 -2999.8273 851 0 -11880.764 0 -11880.764 -66614.861 Loop time of 14.5056 on 1 procs for 851 steps with 2940 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 = -11686.5610163 -11880.7527646 -11880.7641019 Force two-norm initial, final = 30.7857 0.327586 Force max component initial, final = 6.09297 0.0412753 Final line search alpha, max atom move = 0.879359 0.0362958 Iterations, force evaluations = 851 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.111 | 14.111 | 14.111 | 0.0 | 97.28 Neigh | 0.20291 | 0.20291 | 0.20291 | 0.0 | 1.40 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09617 | | | 0.66 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 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: 403578 ave 403578 max 403578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403578 Ave neighs/atom = 137.271 Neighbor list builds = 18 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 : 851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 851 0 -11880.764 0 -11880.764 -66614.861 36430.2 905 0 -11933.677 0 -11933.677 -23356.369 35364.835 Loop time of 0.460661 on 1 procs for 54 steps with 2940 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 = -11880.7641019 -11933.6671847 -11933.677428 Force two-norm initial, final = 2242.85 5.68767 Force max component initial, final = 2236.25 1.0215 Final line search alpha, max atom move = 5.66582e-05 5.78765e-05 Iterations, force evaluations = 54 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 94.44 Neigh | 0.0086861 | 0.0086861 | 0.0086861 | 0.0 | 1.89 Comm | 0.0031245 | 0.0031245 | 0.0031245 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0138 | | | 3.00 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459 ave 9459 max 9459 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: 409856 ave 409856 max 409856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409856 Ave neighs/atom = 139.407 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.631 | 6.631 | 6.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11933.677 0 -11933.677 -23356.369 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2940 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 | | 1.192e-06 | | |100.00 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 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: 414852 ave 414852 max 414852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414852 Ave neighs/atom = 141.106 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) = 6.631 | 6.631 | 6.631 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 -11933.677 -11933.677 33.579112 115.23129 9.1397012 -23356.369 -23356.369 36.721421 -70058.626 -47.200654 2.3052935 4688.1876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207426 ave 207426 max 207426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414852 ave 414852 max 414852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414852 Ave neighs/atom = 141.106 Neighbor list builds = 0 Dangerous builds = 0 2940 -11933.6774280476 eV 2.30529354700864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15