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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -69.1928 0) to (28.2462 69.1928 9.78477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.77909 5.99636 6.52318 Created 1202 atoms create_atoms CPU = 0.000594854 secs 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.77909 5.99636 6.52318 Created 1202 atoms create_atoms CPU = 0.000427961 secs 1202 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 37 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2384 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.016 | 6.016 | 6.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7802.9676 0 -7802.9676 618.67938 28 0 -7820.3176 0 -7820.3176 -2518.3232 Loop time of 0.85337 on 1 procs for 28 steps with 2384 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7802.96758503 -7820.31103676 -7820.31755114 Force two-norm initial, final = 13.1929 0.16284 Force max component initial, final = 2.40607 0.0152724 Final line search alpha, max atom move = 1 0.0152724 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83858 | 0.83858 | 0.83858 | 0.0 | 98.27 Neigh | 0.0094051 | 0.0094051 | 0.0094051 | 0.0 | 1.10 Comm | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002737 | | | 0.32 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 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: 313720 ave 313720 max 313720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313720 Ave neighs/atom = 131.594 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.016 | 6.016 | 6.016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -7820.3176 0 -7820.3176 -2518.3232 38247.376 31 0 -7820.4326 0 -7820.4326 -779.23652 38078.271 Loop time of 0.0732422 on 1 procs for 3 steps with 2384 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7820.31755114 -7820.43114376 -7820.43257316 Force two-norm initial, final = 72.6293 0.711008 Force max component initial, final = 52.4098 0.562863 Final line search alpha, max atom move = 0.000159133 8.95699e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072236 | 0.072236 | 0.072236 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000788 | | | 1.08 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 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: 312840 ave 312840 max 312840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312840 Ave neighs/atom = 131.225 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.154 | 6.154 | 6.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7820.4326 0 -7820.4326 -779.23652 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 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: 312956 ave 312956 max 312956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312956 Ave neighs/atom = 131.273 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) = 6.154 | 6.154 | 6.154 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 -7820.4326 -7820.4326 28.184276 138.38557 9.7629157 -779.23652 -779.23652 23.631007 -2344.6268 -16.713769 2.6532838 1081.7762 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156478 ave 156478 max 156478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312956 ave 312956 max 312956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312956 Ave neighs/atom = 131.273 Neighbor list builds = 0 Dangerous builds = 0 2384 -7820.43257316098 eV 2.65328377046646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01