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 = 3.49194 3.49194 3.49194 Created orthogonal box = (0 -39.5103 0) to (17.1069 39.5103 6.04822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70231 4.93835 6.04822 Created 396 atoms create_atoms CPU = 0.000288963 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70231 4.93835 6.04822 Created 396 atoms create_atoms CPU = 0.000154018 secs 396 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 5 24 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 6.85342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 765 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3241.3211 0 -3241.3211 66990.559 127 0 -3382.0411 0 -3382.0411 2499.5907 Loop time of 1.35243 on 1 procs for 127 steps with 765 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3241.32109594 -3382.03820441 -3382.04113463 Force two-norm initial, final = 151.978 0.244724 Force max component initial, final = 27.2389 0.0740408 Final line search alpha, max atom move = 0.817788 0.0605496 Iterations, force evaluations = 127 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 98.56 Neigh | 0.0062561 | 0.0062561 | 0.0062561 | 0.0 | 0.46 Comm | 0.0079525 | 0.0079525 | 0.0079525 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00523 | | | 0.39 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4616 ave 4616 max 4616 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: 101460 ave 101460 max 101460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101460 Ave neighs/atom = 132.627 Neighbor list builds = 2 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -3382.0411 0 -3382.0411 2499.5907 8175.9722 131 0 -3382.107 0 -3382.107 417.0309 8185.2654 Loop time of 0.027874 on 1 procs for 4 steps with 765 atoms 107.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3382.04113463 -3382.10701539 -3382.10703287 Force two-norm initial, final = 45.7434 0.285581 Force max component initial, final = 43.5251 0.083993 Final line search alpha, max atom move = 0.00166275 0.000139659 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027203 | 0.027203 | 0.027203 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005121 | | | 1.84 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4682 ave 4682 max 4682 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: 101636 ave 101636 max 101636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101636 Ave neighs/atom = 132.858 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3382.107 0 -3382.107 417.0309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4693 ave 4693 max 4693 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: 101628 ave 101628 max 101628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101628 Ave neighs/atom = 132.847 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) = 5.107 | 5.107 | 5.107 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 -3382.107 -3382.107 17.082492 79.020534 6.063754 417.0309 417.0309 12.432259 1226.0463 12.614149 2.241329 421.04818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4693 ave 4693 max 4693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50814 ave 50814 max 50814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101628 ave 101628 max 101628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101628 Ave neighs/atom = 132.847 Neighbor list builds = 0 Dangerous builds = 0 765 -3382.10703287358 eV 2.24132903514476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01