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 = 4.047 4.047 4.047 Created orthogonal box = (0 -49.404 0) to (49.3999 49.404 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63623 5.63623 4.047 Created 597 atoms create_atoms CPU = 0.000221968 secs 597 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63623 5.63623 4.047 Created 597 atoms create_atoms CPU = 0.000149965 secs 597 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 22 atoms, new total = 1172 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3901.2287 0 -3901.2287 384.72146 229 0 -3923.9841 0 -3923.9841 -8619.4423 Loop time of 8.55071 on 1 procs for 229 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3901.22872492 -3923.98409746 -3923.98409746 Force two-norm initial, final = 17.5835 1.30926e-05 Force max component initial, final = 3.52565 2.8893e-06 Final line search alpha, max atom move = 1 2.8893e-06 Iterations, force evaluations = 229 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5169 | 8.5169 | 8.5169 | 0.0 | 99.60 Neigh | 0.0036321 | 0.0036321 | 0.0036321 | 0.0 | 0.04 Comm | 0.017649 | 0.017649 | 0.017649 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01253 | | | 0.15 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6578 ave 6578 max 6578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49738 ave 49738 max 49738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99476 ave 99476 max 99476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99476 Ave neighs/atom = 84.8771 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -3923.9841 0 -3923.9841 -8619.4423 19753.83 1229 0 -3924.4307 0 -3924.4307 -1836.6592 19576.808 Loop time of 37.5852 on 1 procs for 1000 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3923.98409746 -3924.43067704 -3924.43067708 Force two-norm initial, final = 134.718 0.0161928 Force max component initial, final = 106.598 0.0123387 Final line search alpha, max atom move = 0.0941365 0.00116152 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.258 | 37.258 | 37.258 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0706 | 0.0706 | 0.0706 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2568 | | | 0.68 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6581 ave 6581 max 6581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49830 ave 49830 max 49830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99660 ave 99660 max 99660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99660 Ave neighs/atom = 85.0341 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3924.4307 0 -3924.4307 -1836.6592 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6687 ave 6687 max 6687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49940 ave 49940 max 49940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99880 ave 99880 max 99880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99880 Ave neighs/atom = 85.2218 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) = 11.7 | 11.7 | 11.7 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 -3924.4307 -3924.4307 49.25351 98.807944 4.0226554 -1836.6592 -1836.6592 0.6244558 -5511.6056 1.0037314 2.4702796 695.21476 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6687 ave 6687 max 6687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49940 ave 49940 max 49940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99880 ave 99880 max 99880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99880 Ave neighs/atom = 85.2218 Neighbor list builds = 0 Dangerous builds = 0 1172 -3924.43067707768 eV 2.47027963615241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46