LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -58.1432 0) to (29.0698 58.1432 3.60566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9195 4.9195 3.60566 Created 522 atoms create_atoms CPU = 0.00030303 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9195 4.9195 3.60566 Created 522 atoms create_atoms CPU = 0.000189781 secs 522 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 31 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4021.6211 0 -4021.6211 255220.28 31 0 -4321.1563 0 -4321.1563 1524.9638 Loop time of 0.185393 on 1 procs for 31 steps with 1036 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4021.62113961 -4321.15260241 -4321.15632181 Force two-norm initial, final = 1083.23 0.300432 Force max component initial, final = 322.447 0.110266 Final line search alpha, max atom move = 0.6916 0.0762598 Iterations, force evaluations = 31 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17609 | 0.17609 | 0.17609 | 0.0 | 94.98 Neigh | 0.0044641 | 0.0044641 | 0.0044641 | 0.0 | 2.41 Comm | 0.0030575 | 0.0030575 | 0.0030575 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001785 | | | 0.96 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 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: 177496 ave 177496 max 177496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177496 Ave neighs/atom = 171.328 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4321.1563 0 -4321.1563 1524.9638 12188.658 38 0 -4321.3108 0 -4321.3108 -1153.6565 12216.201 Loop time of 0.037447 on 1 procs for 7 steps with 1036 atoms 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4321.15632181 -4321.30813001 -4321.31084407 Force two-norm initial, final = 39.6773 0.513101 Force max component initial, final = 38.57 0.120208 Final line search alpha, max atom move = 0.000261912 3.14839e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035636 | 0.035636 | 0.035636 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001413 | | | 3.77 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 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: 177016 ave 177016 max 177016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177016 Ave neighs/atom = 170.865 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4321.3108 0 -4321.3108 -1153.6565 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7934 ave 7934 max 7934 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: 168968 ave 168968 max 168968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168968 Ave neighs/atom = 163.097 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.18 | 5.18 | 5.18 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 -4321.3108 -4321.3108 28.937085 116.28637 3.6303841 -1153.6565 -1153.6565 15.693534 -3482.3058 5.6428185 2.3472921 395.16917 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1036 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 | | 2.146e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7934 ave 7934 max 7934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84484 ave 84484 max 84484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168968 ave 168968 max 168968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168968 Ave neighs/atom = 163.097 Neighbor list builds = 0 Dangerous builds = 0 1036 -4321.31084406631 eV 2.34729207224331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00