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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -49.7217 0) to (28.7052 49.7217 4.87534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41619 4.46195 4.87534 Created 625 atoms create_atoms CPU = 0.000359058 secs 625 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41619 4.46195 4.87534 Created 627 atoms create_atoms CPU = 0.00031805 secs 627 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 27 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1248 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4876.2104 0 -4876.2104 68904.574 52 0 -5124.4189 0 -5124.4189 378.12915 Loop time of 0.533841 on 1 procs for 52 steps with 1248 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4876.21043335 -5124.41409056 -5124.41890507 Force two-norm initial, final = 330.338 0.337662 Force max component initial, final = 53.6316 0.0660527 Final line search alpha, max atom move = 1 0.0660527 Iterations, force evaluations = 52 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51912 | 0.51912 | 0.51912 | 0.0 | 97.24 Neigh | 0.006166 | 0.006166 | 0.006166 | 0.0 | 1.16 Comm | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003216 | | | 0.60 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7824 ave 7824 max 7824 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: 207896 ave 207896 max 207896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207896 Ave neighs/atom = 166.583 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -5124.4189 0 -5124.4189 378.12915 13916.882 54 0 -5124.4272 0 -5124.4272 944.62568 13912.139 Loop time of 0.0283051 on 1 procs for 2 steps with 1248 atoms 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5124.41890507 -5124.42663601 -5124.42722457 Force two-norm initial, final = 19.0107 0.349663 Force max component initial, final = 18.1802 0.0740196 Final line search alpha, max atom move = 0.000157352 1.16471e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02736 | 0.02736 | 0.02736 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007112 | | | 2.51 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 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: 208156 ave 208156 max 208156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208156 Ave neighs/atom = 166.792 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.594 | 5.594 | 5.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5124.4272 0 -5124.4272 944.62568 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1248 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 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: 208162 ave 208162 max 208162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208162 Ave neighs/atom = 166.796 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) = 5.594 | 5.594 | 5.594 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 -5124.4272 -5124.4272 28.717883 99.44344 4.8715297 944.62568 944.62568 -1.9338356 2834.0179 1.7929884 2.2471112 611.74511 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1248 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 | | 1.907e-06 | | |100.00 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104081 ave 104081 max 104081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208162 ave 208162 max 208162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208162 Ave neighs/atom = 166.796 Neighbor list builds = 0 Dangerous builds = 0 1248 -5124.42722456541 eV 2.24711116641027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00