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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -51.16 0) to (25.578 51.16 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61469 5.61469 3.99462 Created 329 atoms create_atoms CPU = 0.000250101 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61469 5.61469 3.99462 Created 329 atoms create_atoms CPU = 0.000113964 secs 329 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 = 7 27 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 6 atoms, new total = 652 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 = 7 27 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2124.5581 0 -2124.5581 3573.6092 70 0 -2137.927 0 -2137.927 -1755.8399 Loop time of 0.514588 on 1 procs for 70 steps with 652 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.55808567 -2137.92492208 -2137.92701803 Force two-norm initial, final = 11.9343 0.100239 Force max component initial, final = 3.32455 0.0281916 Final line search alpha, max atom move = 1 0.0281916 Iterations, force evaluations = 70 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50677 | 0.50677 | 0.50677 | 0.0 | 98.48 Neigh | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.47 Comm | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002052 | | | 0.40 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 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: 85108 ave 85108 max 85108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85108 Ave neighs/atom = 130.534 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2137.927 0 -2137.927 -1755.8399 10454.495 72 0 -2137.9346 0 -2137.9346 -971.33539 10433.778 Loop time of 0.0212021 on 1 procs for 2 steps with 652 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2137.92701803 -2137.93389102 -2137.93455032 Force two-norm initial, final = 9.52578 0.876488 Force max component initial, final = 8.5891 0.864339 Final line search alpha, max atom move = 0.000399264 0.000345099 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020756 | 0.020756 | 0.020756 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000324 | | | 1.53 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 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: 85346 ave 85346 max 85346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85346 Ave neighs/atom = 130.899 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 = 7 27 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) = 4.66 | 4.66 | 4.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2137.9346 0 -2137.9346 -971.33539 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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 | | 2.146e-06 | | |100.00 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 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: 85402 ave 85402 max 85402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85402 Ave neighs/atom = 130.985 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) = 4.66 | 4.66 | 4.66 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 -2137.9346 -2137.9346 25.540929 102.3201 3.9924911 -971.33539 -971.33539 -16.24266 -3030.418 132.65447 2.5295303 186.66368 Loop time of 1.19209e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42701 ave 42701 max 42701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85402 ave 85402 max 85402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85402 Ave neighs/atom = 130.985 Neighbor list builds = 0 Dangerous builds = 0 652 -2137.93455032133 eV 2.52953030148151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00