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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -67.1263 0) to (67.1223 67.1263 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57333 5.57333 4.03299 Created 1109 atoms create_atoms CPU = 0.000325918 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57333 5.57333 4.03299 Created 1109 atoms create_atoms CPU = 0.000200033 secs 1109 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2192 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6324.4963 0 -6324.4963 604.85114 377 0 -6377.9041 0 -6377.9041 -5923.8716 Loop time of 20.7846 on 1 procs for 377 steps with 2192 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 = -6324.49626544 -6377.90409869 -6377.90409869 Force two-norm initial, final = 28.4563 2.23569e-05 Force max component initial, final = 4.89899 2.74556e-06 Final line search alpha, max atom move = 1 2.74556e-06 Iterations, force evaluations = 377 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.618 | 20.618 | 20.618 | 0.0 | 99.20 Neigh | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.21 Comm | 0.092736 | 0.092736 | 0.092736 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03067 | | | 0.15 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27568 ave 27568 max 27568 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: 1.45471e+06 ave 1.45471e+06 max 1.45471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1454706 Ave neighs/atom = 663.643 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 : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377 0 -6377.9041 0 -6377.9041 -5923.8716 36342.668 1377 0 -6378.1299 0 -6378.1299 -2426.529 36168.739 Loop time of 58.3854 on 1 procs for 1000 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6377.90409869 -6378.12987626 -6378.12988513 Force two-norm initial, final = 133.952 0.194552 Force max component initial, final = 105.178 0.0904304 Final line search alpha, max atom move = 0.00845724 0.000764791 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.499 | 57.499 | 57.499 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24317 | 0.24317 | 0.24317 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.643 | | | 1.10 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27576 ave 27576 max 27576 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: 1.44761e+06 ave 1.44761e+06 max 1.44761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1447608 Ave neighs/atom = 660.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6378.1299 0 -6378.1299 -2426.529 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27608 ave 27608 max 27608 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: 1.45179e+06 ave 1.45179e+06 max 1.45179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1451792 Ave neighs/atom = 662.314 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.91 | 13.91 | 13.91 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 -6378.1299 -6378.1299 66.937072 134.25268 4.0247944 -2426.529 -2426.529 -3.195904 -7272.3933 -3.9976798 2.5294406 789.69661 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725896 ave 725896 max 725896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.45179e+06 ave 1.45179e+06 max 1.45179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1451792 Ave neighs/atom = 662.314 Neighbor list builds = 0 Dangerous builds = 0 2192 -6378.12988513408 eV 2.52944063939962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:19