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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -41.7397 0) to (20.8684 41.7397 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5437 3.5437 2.8665 Created 213 atoms create_atoms CPU = 0.000134945 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5437 3.5437 2.8665 Created 213 atoms create_atoms CPU = 4.1008e-05 secs 213 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 22 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 422 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1628.2716 0 -1628.2716 343999.23 22 0 -1797.3816 0 -1797.3816 -739.90101 Loop time of 0.044106 on 1 procs for 22 steps with 422 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1628.27158657 -1797.37988569 -1797.38155599 Force two-norm initial, final = 1069 0.157136 Force max component initial, final = 508.716 0.0444222 Final line search alpha, max atom move = 1 0.0444222 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042813 | 0.042813 | 0.042813 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004292 | | | 0.97 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 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: 70276 ave 70276 max 70276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70276 Ave neighs/atom = 166.531 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1797.3816 0 -1797.3816 -739.90101 4993.6896 25 0 -1797.3889 0 -1797.3889 1342.8677 4987.8075 Loop time of 0.0087359 on 1 procs for 3 steps with 422 atoms 114.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1797.38155599 -1797.38852379 -1797.38888186 Force two-norm initial, final = 9.27411 2.0855 Force max component initial, final = 9.10768 1.68525 Final line search alpha, max atom move = 0.136307 0.229711 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081522 | 0.0081522 | 0.0081522 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004201 | | | 4.81 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 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: 70156 ave 70156 max 70156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70156 Ave neighs/atom = 166.246 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1797.3889 0 -1797.3889 1342.8677 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 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: 70160 ave 70160 max 70160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70160 Ave neighs/atom = 166.256 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) = 4.616 | 4.616 | 4.616 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 -1797.3889 -1797.3889 20.883026 83.479474 2.8611232 1342.8677 1342.8677 393.46419 3094.8214 540.31755 2.3421635 277.09924 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35080 ave 35080 max 35080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70160 ave 70160 max 70160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70160 Ave neighs/atom = 166.256 Neighbor list builds = 0 Dangerous builds = 0 422 -1797.38888185582 eV 2.34216352040344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00