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 -66.0269 0) to (46.6852 66.0269 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96794 6.4052 5.70351 Created 1080 atoms create_atoms CPU = 0.000806093 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96794 6.4052 5.70351 Created 1080 atoms create_atoms CPU = 0.000648022 secs 1080 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 = 7 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 16 atoms, new total = 2144 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 = 7 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) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6124.2577 0 -6124.2577 10910.256 59 0 -6249.4925 0 -6249.4925 1350.5582 Loop time of 3.55073 on 1 procs for 59 steps with 2144 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 = -6124.25768161 -6249.48735852 -6249.49254952 Force two-norm initial, final = 76.4965 0.220593 Force max component initial, final = 10.078 0.0101929 Final line search alpha, max atom move = 1 0.0101929 Iterations, force evaluations = 59 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4788 | 3.4788 | 3.4788 | 0.0 | 97.97 Neigh | 0.050876 | 0.050876 | 0.050876 | 0.0 | 1.43 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005803 | | | 0.16 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22504 ave 22504 max 22504 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: 1.43429e+06 ave 1.43429e+06 max 1.43429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1434288 Ave neighs/atom = 668.978 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -6249.4925 0 -6249.4925 1350.5582 35161.895 63 0 -6249.6178 0 -6249.6178 378.26489 35205.847 Loop time of 0.251942 on 1 procs for 4 steps with 2144 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6249.49254952 -6249.61775214 -6249.61781573 Force two-norm initial, final = 88.8293 0.236076 Force max component initial, final = 84.8582 0.033979 Final line search alpha, max atom move = 0.000542772 1.84429e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24887 | 0.24887 | 0.24887 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002203 | | | 0.87 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22564 ave 22564 max 22564 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: 1.43587e+06 ave 1.43587e+06 max 1.43587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435872 Ave neighs/atom = 669.716 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6249.6178 0 -6249.6178 378.26489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22468 ave 22468 max 22468 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: 1.43523e+06 ave 1.43523e+06 max 1.43523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435232 Ave neighs/atom = 669.418 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) = 13.87 | 13.87 | 13.87 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 -6249.6178 -6249.6178 46.804233 132.0538 5.6961152 378.26489 378.26489 0.77406751 1132.4762 1.5443423 2.6443661 1518.0764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717616 ave 717616 max 717616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43523e+06 ave 1.43523e+06 max 1.43523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435232 Ave neighs/atom = 669.418 Neighbor list builds = 0 Dangerous builds = 0 2144 -6249.61781573331 eV 2.64436606509124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04