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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -30.0612 0) to (36.8138 30.0612 7.02011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68539 4.37212 4.68007 Created 663 atoms create_atoms CPU = 0.00028801 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68539 4.37212 4.68007 Created 663 atoms create_atoms CPU = 0.000164986 secs 663 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 16 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1302 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5310.2762 0 -5310.2762 49380.335 40 0 -5542.1651 0 -5542.1651 -11397.141 Loop time of 0.251667 on 1 procs for 40 steps with 1302 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5310.27621485 -5542.16054175 -5542.16506524 Force two-norm initial, final = 351.554 0.227119 Force max component initial, final = 70.901 0.034708 Final line search alpha, max atom move = 1 0.034708 Iterations, force evaluations = 40 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24314 | 0.24314 | 0.24314 | 0.0 | 96.61 Neigh | 0.0043359 | 0.0043359 | 0.0043359 | 0.0 | 1.72 Comm | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00192 | | | 0.76 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 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: 211992 ave 211992 max 211992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211992 Ave neighs/atom = 162.82 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -5542.1651 0 -5542.1651 -11397.141 15537.827 46 0 -5542.4519 0 -5542.4519 -4519.6498 15470.802 Loop time of 0.040024 on 1 procs for 6 steps with 1302 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 = -5542.16506524 -5542.45187767 -5542.45189678 Force two-norm initial, final = 130.517 0.393544 Force max component initial, final = 126.585 0.112886 Final line search alpha, max atom move = 0.00119405 0.000134792 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038546 | 0.038546 | 0.038546 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 2.94 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 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: 211646 ave 211646 max 211646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211646 Ave neighs/atom = 162.555 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.601 | 5.601 | 5.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5542.4519 0 -5542.4519 -4519.6498 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 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: 211956 ave 211956 max 211956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211956 Ave neighs/atom = 162.793 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) = 5.601 | 5.601 | 5.601 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 -5542.4519 -5542.4519 36.823087 60.122365 6.988059 -4519.6498 -4519.6498 -11.693591 -13539.446 -7.8096576 2.3290055 1450.4267 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105978 ave 105978 max 105978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211956 ave 211956 max 211956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211956 Ave neighs/atom = 162.793 Neighbor list builds = 0 Dangerous builds = 0 1302 -5542.45158636129 eV 2.3290055042892 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00