LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -64.0364 0) to (64.0324 64.0364 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63485 5.63485 4.04976 Created 1002 atoms create_atoms CPU = 0.000397921 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63485 5.63485 4.04976 Created 1002 atoms create_atoms CPU = 0.000262976 secs 1002 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 30 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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 -6532.8811 0 -6532.8811 1517.8649 89 0 -6556.7644 0 -6556.7644 -4341.8088 Loop time of 1.32221 on 1 procs for 89 steps with 1980 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6532.88113559 -6556.76441093 -6556.76441093 Force two-norm initial, final = 27.6598 0.0182502 Force max component initial, final = 6.57114 0.00252142 Final line search alpha, max atom move = 3.05176e-05 7.69476e-08 Iterations, force evaluations = 89 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 97.92 Neigh | 0.0079389 | 0.0079389 | 0.0079389 | 0.0 | 0.60 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007246 | | | 0.55 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12273 ave 12273 max 12273 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: 340848 ave 340848 max 340848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340848 Ave neighs/atom = 172.145 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.017 | 6.017 | 6.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -6556.7644 0 -6556.7644 -4341.8088 33211.346 234 0 -6556.947 0 -6556.947 -851.23496 33057.704 Loop time of 2.28037 on 1 procs for 145 steps with 1980 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6556.76441093 -6556.94697198 -6556.94697198 Force two-norm initial, final = 110.69 0.107108 Force max component initial, final = 78.4492 0.083235 Final line search alpha, max atom move = 7.3934e-07 6.1539e-08 Iterations, force evaluations = 145 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.197 | 2.197 | 2.197 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0645 | | | 2.83 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 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: 341732 ave 341732 max 341732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341732 Ave neighs/atom = 172.592 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.155 | 6.155 | 6.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6556.947 0 -6556.947 -851.23496 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 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: 342276 ave 342276 max 342276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342276 Ave neighs/atom = 172.867 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.155 | 6.155 | 6.155 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 -6556.947 -6556.947 63.942325 128.07287 4.0367061 -851.23496 -851.23496 2.3730204 -2560.099 4.0210632 2.5196389 829.59848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171138 ave 171138 max 171138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342276 ave 342276 max 342276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342276 Ave neighs/atom = 172.867 Neighbor list builds = 0 Dangerous builds = 0 1980 -6556.94697197924 eV 2.51963889056214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03