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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -31.6996 0) to (11.2066 31.6996 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12875 3.33653 3.6359 Created 306 atoms create_atoms CPU = 0.000188112 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12875 3.33653 3.6359 Created 306 atoms create_atoms CPU = 9.29832e-05 secs 306 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 14 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 596 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.247 | 6.247 | 6.247 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1758.5601 0 1758.5601 18851401 1 0 1758.5601 0 1758.5601 18851401 Loop time of 0.518729 on 1 procs for 1 steps with 596 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1758.56013657 1758.56013657 1758.56013657 Force two-norm initial, final = 162.83 162.83 Force max component initial, final = 30.1982 30.1982 Final line search alpha, max atom move = 3.85505e-13 1.16415e-11 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51549 | 0.51549 | 0.51549 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025592 | 0.0025592 | 0.0025592 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006783 | | | 0.13 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 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: 447600 ave 447600 max 447600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447600 Ave neighs/atom = 751.007 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 1758.5601 0 1758.5601 18851401 2583.2767 2 0 1758.5601 0 1758.5601 18851401 2583.2767 Loop time of 0.58482 on 1 procs for 1 steps with 596 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1758.56013657 1758.56013657 1758.56013657 Force two-norm initial, final = 43105.1 43105.1 Force max component initial, final = 30539.7 30539.7 Final line search alpha, max atom move = 3.81193e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57655 | 0.57655 | 0.57655 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022774 | 0.0022774 | 0.0022774 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005996 | | | 1.03 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 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: 447600 ave 447600 max 447600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447600 Ave neighs/atom = 751.007 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.385 | 6.385 | 6.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1758.5601 0 1758.5601 18851401 Loop time of 1.19209e-06 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 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: 447600 ave 447600 max 447600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447600 Ave neighs/atom = 751.007 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) = 6.385 | 6.385 | 6.385 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 1758.5601 1758.5601 11.206608 63.399289 3.6359037 18851401 18851401 18866541 18746595 18941067 1.668267 247.36421 Loop time of 1.90735e-06 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223800 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447600 ave 447600 max 447600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447600 Ave neighs/atom = 751.007 Neighbor list builds = 0 Dangerous builds = 0 596 1758.56013657038 eV 1.66826701510631 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01