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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -77.984 0) to (77.9799 77.984 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76838 5.76838 4.08165 Created 1462 atoms create_atoms CPU = 0.000506163 secs 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76838 5.76838 4.08165 Created 1462 atoms create_atoms CPU = 0.000388145 secs 1462 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 13 26 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2892 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10318.947 0 -10318.947 -1541.9344 248 0 -10345.335 0 -10345.335 -7579.9674 Loop time of 15.6509 on 1 procs for 248 steps with 2892 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 = -10318.9472983 -10345.334594 -10345.334594 Force two-norm initial, final = 13.874 5.43411e-05 Force max component initial, final = 2.37961 1.07442e-05 Final line search alpha, max atom move = 1 1.07442e-05 Iterations, force evaluations = 248 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.432 | 15.432 | 15.432 | 0.0 | 98.60 Neigh | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.70 Comm | 0.076653 | 0.076653 | 0.076653 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0326 | | | 0.21 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27726 ave 27726 max 27726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23264e+06 ave 1.23264e+06 max 1.23264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232644 Ave neighs/atom = 426.225 Neighbor list builds = 4 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248 0 -10345.335 0 -10345.335 -7579.9674 49642.592 1248 0 -10345.932 0 -10345.932 -1979.718 49346.281 Loop time of 68.7662 on 1 procs for 1000 steps with 2892 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 = -10345.334594 -10345.9324006 -10345.9324006 Force two-norm initial, final = 272.365 0.00250587 Force max component initial, final = 207.48 0.00179927 Final line search alpha, max atom move = 0.171072 0.000307803 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.565 | 67.565 | 67.565 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29108 | 0.29108 | 0.29108 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9097 | | | 1.32 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23336e+06 ave 1.23336e+06 max 1.23336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233360 Ave neighs/atom = 426.473 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.23 | 13.23 | 13.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10345.932 0 -10345.932 -1979.718 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23432e+06 ave 1.23432e+06 max 1.23432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1234320 Ave neighs/atom = 426.805 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) = 13.23 | 13.23 | 13.23 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 -10345.932 -10345.932 77.853825 155.96798 4.0638628 -1979.718 -1979.718 -0.022195305 -5939.0736 -0.058164011 2.602271 183.50524 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 617160 ave 617160 max 617160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23432e+06 ave 1.23432e+06 max 1.23432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1234320 Ave neighs/atom = 426.805 Neighbor list builds = 0 Dangerous builds = 0 2892 -10345.9324006042 eV 2.60227096057359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:24