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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -37.1975 0) to (45.5536 37.1975 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.20613 4.78214 5.13331 Created 841 atoms create_atoms CPU = 0.000463963 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.20613 4.78214 5.13331 Created 841 atoms create_atoms CPU = 0.000348091 secs 841 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 10 15 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1663 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 10 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.356 | 6.356 | 6.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10634.768 0 -10634.768 47624.206 527 0 -11115.741 0 -11115.741 -19175.568 Loop time of 9.13466 on 1 procs for 527 steps with 1663 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 = -10634.7679726 -11115.7305725 -11115.7407513 Force two-norm initial, final = 348.476 0.573246 Force max component initial, final = 81.5989 0.177315 Final line search alpha, max atom move = 0.209703 0.0371834 Iterations, force evaluations = 527 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8493 | 8.8493 | 8.8493 | 0.0 | 96.88 Neigh | 0.18925 | 0.18925 | 0.18925 | 0.0 | 2.07 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03597 | | | 0.39 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 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: 450652 ave 450652 max 450652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450652 Ave neighs/atom = 270.987 Neighbor list builds = 17 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 : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.359 | 6.359 | 6.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 527 0 -11115.741 0 -11115.741 -19175.568 26094.952 547 0 -11131.578 0 -11131.578 3948.7091 25864.739 Loop time of 0.193277 on 1 procs for 20 steps with 1663 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11115.7407513 -11131.5758971 -11131.578206 Force two-norm initial, final = 1441.09 6.46061 Force max component initial, final = 1343.86 3.0165 Final line search alpha, max atom move = 8.04789e-05 0.000242765 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18808 | 0.18808 | 0.18808 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004032 | | | 2.09 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9276 ave 9276 max 9276 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: 450748 ave 450748 max 450748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450748 Ave neighs/atom = 271.045 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 10 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.497 | 6.497 | 6.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11131.578 0 -11131.578 3948.7091 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1663 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: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 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: 454426 ave 454426 max 454426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454426 Ave neighs/atom = 273.257 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) = 6.497 | 6.497 | 6.497 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 -11131.578 -11131.578 46.033633 74.395081 7.5524635 3948.7091 3948.7091 -188.82444 12062.699 -27.747161 2.5913712 4971.2649 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1663 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: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227213 ave 227213 max 227213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454426 ave 454426 max 454426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454426 Ave neighs/atom = 273.257 Neighbor list builds = 0 Dangerous builds = 0 1663 -11131.5782060108 eV 2.59137121003216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09