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 = 4.05 4.05 4.05 Created orthogonal box = (0 -42.4808 0) to (52.0232 42.4808 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1322 atoms create_atoms CPU = 0.000445127 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1322 atoms create_atoms CPU = 0.000317812 secs 1322 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 13 20 3 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2600 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8668.6486 0 -8668.6486 -1865.376 53 0 -8704.2541 0 -8704.2541 -7090.3376 Loop time of 0.855881 on 1 procs for 53 steps with 2600 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 = -8668.64862836 -8704.24666493 -8704.25407872 Force two-norm initial, final = 21.7215 0.220889 Force max component initial, final = 3.38131 0.0334084 Final line search alpha, max atom move = 1 0.0334084 Iterations, force evaluations = 53 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8248 | 0.8248 | 0.8248 | 0.0 | 96.37 Neigh | 0.020585 | 0.020585 | 0.020585 | 0.0 | 2.41 Comm | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005374 | | | 0.63 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8768 ave 8768 max 8768 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: 366192 ave 366192 max 366192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366192 Ave neighs/atom = 140.843 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -8704.2541 0 -8704.2541 -7090.3376 43848.068 58 0 -8704.8666 0 -8704.8666 -1498.4952 43532.547 Loop time of 0.074137 on 1 procs for 5 steps with 2600 atoms 107.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8704.25407872 -8704.86343575 -8704.86658474 Force two-norm initial, final = 239.791 6.24072 Force max component initial, final = 185.362 5.85733 Final line search alpha, max atom move = 8.91145e-05 0.000521973 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072222 | 0.072222 | 0.072222 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001531 | | | 2.06 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8760 ave 8760 max 8760 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: 366050 ave 366050 max 366050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366050 Ave neighs/atom = 140.788 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8704.8666 0 -8704.8666 -1498.4952 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8772 ave 8772 max 8772 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: 367106 ave 367106 max 367106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367106 Ave neighs/atom = 141.195 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) = 6.226 | 6.226 | 6.226 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 -8704.8666 -8704.8666 51.881973 84.96162 9.8758575 -1498.4952 -1498.4952 214.98872 -4788.7137 78.239205 2.5887924 2078.9042 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8772 ave 8772 max 8772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183553 ave 183553 max 183553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367106 ave 367106 max 367106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367106 Ave neighs/atom = 141.195 Neighbor list builds = 0 Dangerous builds = 0 2600 -8704.86658473865 eV 2.58879244542888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01