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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -41.8492 0) to (14.7947 41.8492 4.93157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93157 5.81191 4.93157 Created 292 atoms create_atoms CPU = 0.000310898 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93157 5.81191 4.93157 Created 292 atoms create_atoms CPU = 0.000194073 secs 292 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 4 22 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 576 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2436.9715 0 -2436.9715 77206.05 48 0 -2551.9776 0 -2551.9776 14389.928 Loop time of 0.605341 on 1 procs for 48 steps with 576 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2436.97151309 -2551.97529441 -2551.97760138 Force two-norm initial, final = 146.585 0.175151 Force max component initial, final = 30.0251 0.01807 Final line search alpha, max atom move = 1 0.01807 Iterations, force evaluations = 48 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59843 | 0.59843 | 0.59843 | 0.0 | 98.86 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.35 Comm | 0.0030448 | 0.0030448 | 0.0030448 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00177 | | | 0.29 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5000 ave 5000 max 5000 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: 100256 ave 100256 max 100256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100256 Ave neighs/atom = 174.056 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -2551.9776 0 -2551.9776 14389.928 6106.7255 54 0 -2552.0994 0 -2552.0994 6368.4379 6134.422 Loop time of 0.058697 on 1 procs for 6 steps with 576 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2551.97760138 -2552.0993221 -2552.09935357 Force two-norm initial, final = 53.5564 0.38546 Force max component initial, final = 50.1354 0.285405 Final line search alpha, max atom move = 0.00124473 0.000355252 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057704 | 0.057704 | 0.057704 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007572 | | | 1.29 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 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: 100264 ave 100264 max 100264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100264 Ave neighs/atom = 174.069 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2552.0994 0 -2552.0994 6368.4379 Loop time of 1.90735e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4936 ave 4936 max 4936 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: 100240 ave 100240 max 100240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100240 Ave neighs/atom = 174.028 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) = 5.067 | 5.067 | 5.067 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 -2552.0994 -2552.0994 14.869562 83.698435 4.9289923 6368.4379 6368.4379 12.275423 19167.541 -74.502552 2.2995956 349.89163 Loop time of 9.53674e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4936 ave 4936 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50120 ave 50120 max 50120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100240 ave 100240 max 100240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100240 Ave neighs/atom = 174.028 Neighbor list builds = 0 Dangerous builds = 0 576 -2552.09935356918 eV 2.29959562254965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00