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 -53.9978 0) to (53.9937 53.9978 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85337 4.85337 4.047 Created 714 atoms create_atoms CPU = 0.000244856 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85337 4.85337 4.047 Created 714 atoms create_atoms CPU = 0.000108957 secs 714 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 = 16 31 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 20 atoms, new total = 1408 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 = 16 31 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) = 13.32 | 13.32 | 13.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4691.27 0 -4691.27 1458.0591 234 0 -4715.7243 0 -4715.7243 -4613.575 Loop time of 10.6167 on 1 procs for 234 steps with 1408 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 = -4691.27000297 -4715.72434011 -4715.72434011 Force two-norm initial, final = 25.9752 1.63398e-05 Force max component initial, final = 5.1745 3.35522e-06 Final line search alpha, max atom move = 1 3.35522e-06 Iterations, force evaluations = 234 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 99.59 Neigh | 0.0085378 | 0.0085378 | 0.0085378 | 0.0 | 0.08 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01454 | | | 0.14 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59996 ave 59996 max 59996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119992 ave 119992 max 119992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119992 Ave neighs/atom = 85.2216 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 : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234 0 -4715.7243 0 -4715.7243 -4613.575 23598.371 1234 0 -4715.8684 0 -4715.8684 -1029.6745 23488.071 Loop time of 45.5779 on 1 procs for 1000 steps with 1408 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 = -4715.72434011 -4715.86843663 -4715.86843663 Force two-norm initial, final = 84.3287 0.00655355 Force max component initial, final = 65.9032 0.00554764 Final line search alpha, max atom move = 0.337563 0.00187268 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.194 | 45.194 | 45.194 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2997 | | | 0.66 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7654 ave 7654 max 7654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60032 ave 60032 max 60032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120064 ave 120064 max 120064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120064 Ave neighs/atom = 85.2727 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 = 16 31 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) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4715.8684 0 -4715.8684 -1029.6745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60078 ave 60078 max 60078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120156 ave 120156 max 120156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120156 Ave neighs/atom = 85.3381 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) = 12.19 | 12.19 | 12.19 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 -4715.8684 -4715.8684 53.907083 107.99551 4.0345565 -1029.6745 -1029.6745 -0.13278036 -3088.5134 -0.37725396 2.4148207 839.59022 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60078 ave 60078 max 60078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120156 ave 120156 max 120156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120156 Ave neighs/atom = 85.3381 Neighbor list builds = 0 Dangerous builds = 0 1408 -4715.86843662894 eV 2.41482067967231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:56