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 = 2.86 2.86 2.86 Created orthogonal box = (0 -30.9385 0) to (10.3119 30.9385 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.96611 3.96611 2.86 Created 79 atoms create_atoms CPU = 0.000174999 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.96611 3.96611 2.86 Created 79 atoms create_atoms CPU = 3.69549e-05 secs 79 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 4 23 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 156 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -214.26662 0 -214.26662 52079.257 32 0 -235.92375 0 -235.92375 9997.6254 Loop time of 0.00808501 on 1 procs for 32 steps with 156 atoms 123.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.266618039 -235.923524021 -235.92375263 Force two-norm initial, final = 43.0674 0.0486713 Force max component initial, final = 20.2753 0.0188923 Final line search alpha, max atom move = 1 0.0188923 Iterations, force evaluations = 32 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0072045 | 0.0072045 | 0.0072045 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 7.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002818 | | | 3.49 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744 ave 1744 max 1744 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: 9040 ave 9040 max 9040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9040 Ave neighs/atom = 57.9487 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -235.92375 0 -235.92375 9997.6254 1824.8735 36 0 -235.93339 0 -235.93339 6978.5622 1829.1852 Loop time of 0.001194 on 1 procs for 4 steps with 156 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.92375263 -235.933321559 -235.933390292 Force two-norm initial, final = 7.34906 0.0540262 Force max component initial, final = 7.08416 0.0223302 Final line search alpha, max atom move = 0.00147 3.28253e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 76.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002031 | | | 17.01 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744 ave 1744 max 1744 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: 9008 ave 9008 max 9008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9008 Ave neighs/atom = 57.7436 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.51 | 4.51 | 4.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -235.93339 0 -235.93339 6978.5622 Loop time of 9.53674e-07 on 1 procs for 0 steps with 156 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1714 ave 1714 max 1714 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: 9004 ave 9004 max 9004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9004 Ave neighs/atom = 57.7179 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) = 4.51 | 4.51 | 4.51 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 -235.93339 -235.93339 10.341368 61.876976 2.8585818 6978.5622 6978.5622 -0.35253628 20932.845 3.1940018 2.3511865 74.332314 Loop time of 9.53674e-07 on 1 procs for 0 steps with 156 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9004 ave 9004 max 9004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9004 Ave neighs/atom = 57.7179 Neighbor list builds = 0 Dangerous builds = 0 156 -235.93339029224 eV 2.35118648978556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00