LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -67.3159 0) to (38.8628 67.3159 6.09418) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73386 5.14958 6.09418 Created 1466 atoms create_atoms CPU = 0.000996113 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73386 5.14958 6.09418 Created 1466 atoms create_atoms CPU = 0.00088191 secs 1466 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 34 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12531.024 0 -12531.024 758.82129 55 0 -12591.692 0 -12591.692 -9475.0008 Loop time of 1.27282 on 1 procs for 55 steps with 2906 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 = -12531.0239673 -12591.6800483 -12591.6918058 Force two-norm initial, final = 76.6714 0.364069 Force max component initial, final = 15.8256 0.0861295 Final line search alpha, max atom move = 0.582927 0.0502072 Iterations, force evaluations = 55 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 96.25 Neigh | 0.031707 | 0.031707 | 0.031707 | 0.0 | 2.49 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005982 | | | 0.47 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 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: 577076 ave 577076 max 577076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577076 Ave neighs/atom = 198.581 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -12591.692 0 -12591.692 -9475.0008 31885.781 58 0 -12591.885 0 -12591.885 -3791.0423 31793.209 Loop time of 0.0764909 on 1 procs for 3 steps with 2906 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 = -12591.6918058 -12591.8844325 -12591.8850169 Force two-norm initial, final = 187.35 0.467632 Force max component initial, final = 140.461 0.133523 Final line search alpha, max atom move = 0.000183456 2.44956e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074392 | 0.074392 | 0.074392 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001606 | | | 2.10 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 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: 577056 ave 577056 max 577056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577056 Ave neighs/atom = 198.574 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12591.885 0 -12591.885 -3791.0423 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 atoms 314.6% 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13903 ave 13903 max 13903 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: 577232 ave 577232 max 577232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577232 Ave neighs/atom = 198.635 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) = 10.41 | 10.41 | 10.41 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 -12591.885 -12591.885 38.796232 134.6318 6.0869137 -3791.0423 -3791.0423 6.7171939 -11383.937 4.0927024 2.2032631 984.76915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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 | | 9.537e-07 | | |100.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13903 ave 13903 max 13903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288616 ave 288616 max 288616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577232 ave 577232 max 577232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577232 Ave neighs/atom = 198.635 Neighbor list builds = 0 Dangerous builds = 0 2906 -12591.885016877 eV 2.20326313381086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01