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 = 4.05 4.05 4.05 Created orthogonal box = (0 -59.8016 0) to (59.7975 59.8016 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000365973 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000232935 secs 874 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 ghost atom cutoff = 7 binsize = 3.5, 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 = 1722 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 ghost atom cutoff = 7 binsize = 3.5, 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) = 13.82 | 13.82 | 13.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5731.3395 0 -5731.3395 3522.8622 497 0 -5765.5259 0 -5765.5259 -4291.7335 Loop time of 17.0713 on 1 procs for 497 steps with 1722 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 = -5731.33953536 -5765.52590499 -5765.52590499 Force two-norm initial, final = 46.0933 1.79779e-05 Force max component initial, final = 9.96475 4.05774e-06 Final line search alpha, max atom move = 1 4.05774e-06 Iterations, force evaluations = 497 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.98 | 16.98 | 16.98 | 0.0 | 99.46 Neigh | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 0.02 Comm | 0.051902 | 0.051902 | 0.051902 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03641 | | | 0.21 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8922 ave 8922 max 8922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67562 ave 67562 max 67562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135124 ave 135124 max 135124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135124 Ave neighs/atom = 78.4692 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 : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -5765.5259 0 -5765.5259 -4291.7335 28965.472 1497 0 -5765.7008 0 -5765.7008 -756.20123 28829.13 Loop time of 34.9263 on 1 procs for 1000 steps with 1722 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 = -5765.52590499 -5765.70077734 -5765.70077748 Force two-norm initial, final = 103.032 0.0453023 Force max component initial, final = 76.7582 0.0276441 Final line search alpha, max atom move = 0.0459631 0.00127061 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.515 | 34.515 | 34.515 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085555 | 0.085555 | 0.085555 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3258 | | | 0.93 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7742 ave 7742 max 7742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67398 ave 67398 max 67398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134796 ave 134796 max 134796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134796 Ave neighs/atom = 78.2787 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 ghost atom cutoff = 7 binsize = 3.5, 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) = 12.72 | 12.72 | 12.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5765.7008 0 -5765.7008 -756.20123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136340 ave 136340 max 136340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136340 Ave neighs/atom = 79.1754 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) = 12.72 | 12.72 | 12.72 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 -5765.7008 -5765.7008 59.698196 119.60313 4.0376417 -756.20123 -756.20123 1.5337641 -2270.9275 0.7900159 2.5252048 1029.429 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136340 ave 136340 max 136340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136340 Ave neighs/atom = 79.1754 Neighbor list builds = 0 Dangerous builds = 0 1722 -5765.70077748325 eV 2.52520484709664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52