LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -69.7037 0) to (69.6995 69.7037 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59631 5.59631 4.2107 Created 1098 atoms create_atoms CPU = 0.00039196 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59631 5.59631 4.2107 Created 1098 atoms create_atoms CPU = 0.000294924 secs 1098 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2168 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 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.059 | 6.059 | 6.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8056.8943 0 -8056.8943 91.873248 332 0 -8071.4681 0 -8071.4681 -2105.8593 Loop time of 9.16289 on 1 procs for 332 steps with 2168 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 = -8056.89430774 -8071.46806586 -8071.46806586 Force two-norm initial, final = 20.7231 1.94568e-05 Force max component initial, final = 4.69708 2.1099e-06 Final line search alpha, max atom move = 1 2.1099e-06 Iterations, force evaluations = 332 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.069 | 9.069 | 9.069 | 0.0 | 98.98 Neigh | 0.012093 | 0.012093 | 0.012093 | 0.0 | 0.13 Comm | 0.051353 | 0.051353 | 0.051353 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0304 | | | 0.33 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13341 ave 13341 max 13341 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: 373248 ave 373248 max 373248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373248 Ave neighs/atom = 172.162 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 : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.063 | 6.063 | 6.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 332 0 -8071.4681 0 -8071.4681 -2105.8593 40913.797 1332 0 -8071.5891 0 -8071.5891 -279.90009 40720.18 Loop time of 26.2158 on 1 procs for 1000 steps with 2168 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8071.46806586 -8071.58908847 -8071.5890885 Force two-norm initial, final = 71.8127 0.0110703 Force max component initial, final = 51.9675 0.00800827 Final line search alpha, max atom move = 0.0320742 0.000256859 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14132 | 0.14132 | 0.14132 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4779 | | | 1.82 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13690 ave 13690 max 13690 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: 374272 ave 374272 max 374272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374272 Ave neighs/atom = 172.635 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.203 | 6.203 | 6.203 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8071.5891 0 -8071.5891 -279.90009 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2168 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 | | 2.146e-06 | | |100.00 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13919 ave 13919 max 13919 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: 375024 ave 375024 max 375024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375024 Ave neighs/atom = 172.982 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 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 -8071.5891 -8071.5891 69.512698 139.40741 4.2020353 -279.90009 -279.90009 -0.31424889 -839.59688 0.21086773 2.6770516 1391.2003 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13919 ave 13919 max 13919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187512 ave 187512 max 187512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375024 ave 375024 max 375024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375024 Ave neighs/atom = 172.982 Neighbor list builds = 0 Dangerous builds = 0 2168 -8071.589088504 eV 2.67705156160016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35