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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -36.705 0) to (18.351 36.705 2.86595) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02828 4.02828 2.86595 Created 165 atoms create_atoms CPU = 0.000134945 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02828 4.02828 2.86595 Created 165 atoms create_atoms CPU = 3.91006e-05 secs 165 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 326 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1353.6783 0 -1353.6783 36655.512 48 0 -1392.2746 0 -1392.2746 -4422.595 Loop time of 0.079011 on 1 procs for 48 steps with 326 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1353.67831899 -1392.27345403 -1392.27459144 Force two-norm initial, final = 130.793 0.116788 Force max component initial, final = 70.2895 0.0348239 Final line search alpha, max atom move = 1 0.0348239 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075388 | 0.075388 | 0.075388 | 0.0 | 95.42 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 1.32 Comm | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007758 | | | 0.98 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230 ave 4230 max 4230 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: 53310 ave 53310 max 53310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53310 Ave neighs/atom = 163.528 Neighbor list builds = 1 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1392.2746 0 -1392.2746 -4422.595 3860.8656 53 0 -1392.3095 0 -1392.3095 184.5721 3849.9127 Loop time of 0.006531 on 1 procs for 5 steps with 326 atoms 153.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1392.27459144 -1392.30942133 -1392.30950074 Force two-norm initial, final = 18.5978 0.143295 Force max component initial, final = 18.1668 0.0489594 Final line search alpha, max atom move = 0.00094107 4.60742e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006074 | 0.006074 | 0.006074 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003321 | | | 5.09 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 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: 53352 ave 53352 max 53352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53352 Ave neighs/atom = 163.656 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1392.3095 0 -1392.3095 184.5721 Loop time of 9.53674e-07 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 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: 53392 ave 53392 max 53392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53392 Ave neighs/atom = 163.779 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) = 4.588 | 4.588 | 4.588 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 -1392.3095 -1392.3095 18.374647 73.409929 2.8541518 184.5721 184.5721 20.401097 538.9762 -5.6609953 2.3085129 111.35485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26696 ave 26696 max 26696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53392 ave 53392 max 53392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53392 Ave neighs/atom = 163.779 Neighbor list builds = 0 Dangerous builds = 0 326 -1392.30950074148 eV 2.30851285656726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00