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 = 3.615 3.615 3.615 Created orthogonal box = (0 -54.5889 0) to (38.5977 54.5889 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09437 5.26701 5.11238 Created 916 atoms create_atoms CPU = 0.00041604 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09437 5.26701 5.11238 Created 916 atoms create_atoms CPU = 0.00029397 secs 916 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 10 26 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.995 | 5.995 | 5.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6356.0187 0 -6356.0187 1347.5251 49 0 -6384.58 0 -6384.58 -8078.2256 Loop time of 0.641136 on 1 procs for 49 steps with 1808 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6356.01869875 -6384.5745282 -6384.57997842 Force two-norm initial, final = 30.7497 0.204867 Force max component initial, final = 6.91968 0.0233259 Final line search alpha, max atom move = 1 0.0233259 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63179 | 0.63179 | 0.63179 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005827 | 0.005827 | 0.005827 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00352 | | | 0.55 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10884 ave 10884 max 10884 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: 360480 ave 360480 max 360480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360480 Ave neighs/atom = 199.381 Neighbor list builds = 0 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.998 | 5.998 | 5.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -6384.58 0 -6384.58 -8078.2256 21543.641 53 0 -6384.85 0 -6384.85 -1090.9504 21434.689 Loop time of 0.044946 on 1 procs for 4 steps with 1808 atoms 111.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6384.57997842 -6384.84768417 -6384.85003629 Force two-norm initial, final = 146.415 3.21255 Force max component initial, final = 119.81 3.01451 Final line search alpha, max atom move = 0.000100281 0.000302297 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043643 | 0.043643 | 0.043643 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009637 | | | 2.14 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 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: 365752 ave 365752 max 365752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365752 Ave neighs/atom = 202.296 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6384.85 0 -6384.85 -1090.9504 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 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: 368376 ave 368376 max 368376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368376 Ave neighs/atom = 203.748 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) = 6.136 | 6.136 | 6.136 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 -6384.85 -6384.85 38.533881 109.17789 5.0949479 -1090.9504 -1090.9504 224.95329 -3578.5036 80.699095 2.3906741 582.91429 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184188 ave 184188 max 184188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368376 ave 368376 max 368376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368376 Ave neighs/atom = 203.748 Neighbor list builds = 0 Dangerous builds = 0 1808 -6384.85003628866 eV 2.39067408183133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00