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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -34.2839 0) to (11.4269 34.2839 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.39497 4.39497 3.16926 Created 79 atoms create_atoms CPU = 0.000173092 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.39497 4.39497 3.16926 Created 79 atoms create_atoms CPU = 4.79221e-05 secs 79 atoms in group lower Displacing atoms ... 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 21 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 155 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1654.4128 0 -1654.4128 18746.558 49 0 -1673.7532 0 -1673.7532 -7209.0107 Loop time of 2.53592 on 1 procs for 49 steps with 155 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1654.41282203 -1673.7517311 -1673.75324936 Force two-norm initial, final = 44.6219 0.139918 Force max component initial, final = 21.1643 0.0420537 Final line search alpha, max atom move = 1 0.0420537 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5335 | 2.5335 | 2.5335 | 0.0 | 99.90 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.03 Comm | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000556 | | | 0.02 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1856 ave 1856 max 1856 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: 10006 ave 10006 max 10006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10006 Ave neighs/atom = 64.5548 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1673.7532 0 -1673.7532 -7209.0107 2483.1773 52 0 -1673.7794 0 -1673.7794 1513.0047 2474.8903 Loop time of 0.174447 on 1 procs for 3 steps with 155 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1673.75324936 -1673.77938983 -1673.77940199 Force two-norm initial, final = 22.029 0.269468 Force max component initial, final = 16.4753 0.174053 Final line search alpha, max atom move = 0.0156817 0.00272943 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17415 | 0.17415 | 0.17415 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002196 | | | 0.13 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1858 ave 1858 max 1858 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: 10002 ave 10002 max 10002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10002 Ave neighs/atom = 64.529 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1673.7794 0 -1673.7794 1513.0047 Loop time of 9.53674e-07 on 1 procs for 0 steps with 155 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: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1862 ave 1862 max 1862 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: 10006 ave 10006 max 10006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10006 Ave neighs/atom = 64.5548 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) = 4.525 | 4.525 | 4.525 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 -1673.7794 -1673.7794 11.40965 68.567882 3.163464 1513.0047 1513.0047 -95.830638 4522.3739 112.47093 2.4745494 102.74871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 155 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: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1862 ave 1862 max 1862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5003 ave 5003 max 5003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10006 ave 10006 max 10006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10006 Ave neighs/atom = 64.5548 Neighbor list builds = 0 Dangerous builds = 0 155 -843.815519488806 eV 2.47454941972625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02