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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -34.2933 0) to (11.43 34.2933 3.17012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.39617 4.39617 3.17012 Created 79 atoms create_atoms CPU = 0.000133991 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.39617 4.39617 3.17012 Created 79 atoms create_atoms CPU = 2.38419e-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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 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 7.2 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1650.3245 0 -1650.3245 15453.308 59 0 -1673.1632 0 -1673.1632 -2800.6772 Loop time of 2.68528 on 1 procs for 59 steps with 155 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1650.32447254 -1673.16189162 -1673.16319263 Force two-norm initial, final = 51.0634 0.117961 Force max component initial, final = 23.8113 0.0249896 Final line search alpha, max atom move = 1 0.0249896 Iterations, force evaluations = 59 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6821 | 2.6821 | 2.6821 | 0.0 | 99.88 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.03 Comm | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007248 | | | 0.03 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 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: 16794 ave 16794 max 16794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16794 Ave neighs/atom = 108.348 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1673.1632 0 -1673.1632 -2800.6772 2485.2068 61 0 -1673.1715 0 -1673.1715 2000.3908 2480.4616 Loop time of 0.113738 on 1 procs for 2 steps with 155 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1673.16319263 -1673.17097105 -1673.17147394 Force two-norm initial, final = 11.7213 1.05118 Force max component initial, final = 10.206 1.02595 Final line search alpha, max atom move = 0.00043126 0.000442451 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11354 | 0.11354 | 0.11354 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00015 | | | 0.13 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 16796 ave 16796 max 16796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16796 Ave neighs/atom = 108.361 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1673.1715 0 -1673.1715 2000.3908 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 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: 16802 ave 16802 max 16802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16802 Ave neighs/atom = 108.4 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) = 4.53 | 4.53 | 4.53 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 -1673.1715 -1673.1715 11.424427 68.586557 3.1656223 2000.3908 2000.3908 662.35496 5217.9457 120.87163 2.4747945 105.80037 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8401 ave 8401 max 8401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16802 ave 16802 max 16802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16802 Ave neighs/atom = 108.4 Neighbor list builds = 0 Dangerous builds = 0 155 -1018.2273352852 eV 2.47479452888157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02