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 -61.2463 0) to (61.2422 61.2463 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54637 4.54637 4.047 Created 918 atoms create_atoms CPU = 0.000246048 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54637 4.54637 4.047 Created 918 atoms create_atoms CPU = 0.000145912 secs 918 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 = 18 35 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 26 atoms, new total = 1810 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 = 18 35 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) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6042.0351 0 -6042.0351 -64.962204 300 0 -6064.171 0 -6064.171 -5838.7046 Loop time of 18.0372 on 1 procs for 300 steps with 1810 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 = -6042.03512302 -6064.17096652 -6064.17096652 Force two-norm initial, final = 16.9324 1.12173e-05 Force max component initial, final = 3.99822 2.20542e-06 Final line search alpha, max atom move = 1 2.20542e-06 Iterations, force evaluations = 300 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.975 | 17.975 | 17.975 | 0.0 | 99.66 Neigh | 0.0055969 | 0.0055969 | 0.0055969 | 0.0 | 0.03 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02303 | | | 0.13 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77270 ave 77270 max 77270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154540 ave 154540 max 154540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154540 Ave neighs/atom = 85.3812 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -6064.171 0 -6064.171 -5838.7046 30359.432 1300 0 -6064.5845 0 -6064.5845 -1530.9656 30182.403 Loop time of 61.005 on 1 procs for 1000 steps with 1810 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 = -6064.17096652 -6064.58434951 -6064.58452979 Force two-norm initial, final = 131.394 1.3437 Force max component initial, final = 107.124 1.17999 Final line search alpha, max atom move = 0.00114945 0.00135634 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.52 | 60.52 | 60.52 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3825 | | | 0.63 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77268 ave 77268 max 77268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154536 ave 154536 max 154536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154536 Ave neighs/atom = 85.379 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 = 18 35 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) = 13.04 | 13.04 | 13.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6064.5845 0 -6064.5845 -1530.9656 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77348 ave 77348 max 77348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154696 ave 154696 max 154696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154696 Ave neighs/atom = 85.4674 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) = 13.04 | 13.04 | 13.04 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 -6064.5845 -6064.5845 61.15116 122.49253 4.029392 -1530.9656 -1530.9656 62.544198 -4634.9899 -20.451202 2.4236316 845.24825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77348 ave 77348 max 77348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154696 ave 154696 max 154696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154696 Ave neighs/atom = 85.4674 Neighbor list builds = 0 Dangerous builds = 0 1810 -6064.5845297874 eV 2.42363160546248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:19