LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -38.5196 0) to (27.2349 38.5196 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21147 6.08147 5.10157 Created 458 atoms create_atoms CPU = 0.000827789 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21147 6.08147 5.10157 Created 458 atoms create_atoms CPU = 0.000602961 secs 458 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 13 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 910 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3136.7879 0 -3136.7879 19938.838 199 0 -3198.8131 0 -3198.8131 2013.8705 Loop time of 7.77559 on 1 procs for 199 steps with 910 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3136.78785937 -3198.81024668 -3198.81305821 Force two-norm initial, final = 67.8337 0.210192 Force max component initial, final = 15.4601 0.0284007 Final line search alpha, max atom move = 1 0.0284007 Iterations, force evaluations = 199 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6556 | 7.6556 | 7.6556 | 0.0 | 98.46 Neigh | 0.066914 | 0.066914 | 0.066914 | 0.0 | 0.86 Comm | 0.039511 | 0.039511 | 0.039511 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01353 | | | 0.17 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12528 ave 12528 max 12528 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: 573328 ave 573328 max 573328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573328 Ave neighs/atom = 630.031 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -3198.8131 0 -3198.8131 2013.8705 10703.883 204 0 -3198.9798 0 -3198.9798 -3376.7309 10745.434 Loop time of 0.143004 on 1 procs for 5 steps with 910 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 = -3198.81305821 -3198.97886871 -3198.97975088 Force two-norm initial, final = 82.7686 1.10515 Force max component initial, final = 81.3712 1.02581 Final line search alpha, max atom move = 0.000200509 0.000205685 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14036 | 0.14036 | 0.14036 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001954 | | | 1.37 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524 ave 12524 max 12524 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: 573956 ave 573956 max 573956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573956 Ave neighs/atom = 630.721 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.798 | 6.798 | 6.798 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3198.9798 0 -3198.9798 -3376.7309 Loop time of 1.90735e-06 on 1 procs for 0 steps with 910 atoms 209.7% 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12517 ave 12517 max 12517 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: 572972 ave 572972 max 572972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572972 Ave neighs/atom = 629.64 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) = 6.798 | 6.798 | 6.798 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 -3198.9798 -3198.9798 27.34663 77.039189 5.1004494 -3376.7309 -3376.7309 153.579 -10331.587 47.814882 2.3663229 1065.5595 Loop time of 1.90735e-06 on 1 procs for 0 steps with 910 atoms 157.3% 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12517 ave 12517 max 12517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 286486 ave 286486 max 286486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572972 ave 572972 max 572972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572972 Ave neighs/atom = 629.64 Neighbor list builds = 0 Dangerous builds = 0 910 -3198.97975088335 eV 2.36632289864676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08