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 -58.9293 0) to (29.4626 58.9293 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00308 5.00308 4.047 Created 426 atoms create_atoms CPU = 0.00019002 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00308 5.00308 4.047 Created 426 atoms create_atoms CPU = 7.51019e-05 secs 426 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 = 9 34 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 18 atoms, new total = 834 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 = 9 34 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) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2776.5021 0 -2776.5021 842.88107 284 0 -2793.5869 0 -2793.5869 -8792.4406 Loop time of 7.72283 on 1 procs for 284 steps with 834 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 = -2776.50212522 -2793.58693744 -2793.58693744 Force two-norm initial, final = 15.3158 9.78825e-06 Force max component initial, final = 4.58542 1.58835e-06 Final line search alpha, max atom move = 1 1.58835e-06 Iterations, force evaluations = 284 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6881 | 7.6881 | 7.6881 | 0.0 | 99.55 Neigh | 0.005136 | 0.005136 | 0.005136 | 0.0 | 0.07 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01187 | | | 0.15 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35492 ave 35492 max 35492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70984 ave 70984 max 70984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70984 Ave neighs/atom = 85.1127 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -2793.5869 0 -2793.5869 -8792.4406 14052.874 1284 0 -2793.8666 0 -2793.8666 -2525.0527 13936.55 Loop time of 27.1425 on 1 procs for 1000 steps with 834 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 = -2793.58693744 -2793.86659116 -2793.86659116 Force two-norm initial, final = 89.0375 0.00562924 Force max component initial, final = 72.8647 0.00529408 Final line search alpha, max atom move = 0.38299 0.00202758 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.862 | 26.862 | 26.862 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063609 | 0.063609 | 0.063609 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2164 | | | 0.80 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35582 ave 35582 max 35582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71164 ave 71164 max 71164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71164 Ave neighs/atom = 85.3285 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 = 9 34 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) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2793.8666 0 -2793.8666 -2525.0527 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35626 ave 35626 max 35626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71252 ave 71252 max 71252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71252 Ave neighs/atom = 85.4341 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) = 10.68 | 10.68 | 10.68 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 -2793.8666 -2793.8666 29.395154 117.8585 4.022709 -2525.0527 -2525.0527 -0.0030340681 -7575.7601 0.6049657 2.4563565 552.21148 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35626 ave 35626 max 35626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71252 ave 71252 max 71252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71252 Ave neighs/atom = 85.4341 Neighbor list builds = 0 Dangerous builds = 0 834 -2793.86659115976 eV 2.45635645127977 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34