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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -42.5678 0) to (52.1303 42.5678 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9988 5.24765 5.75245 Created 1756 atoms create_atoms CPU = 0.000478983 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9988 5.24765 5.75245 Created 1756 atoms create_atoms CPU = 0.000379086 secs 1756 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 2 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3458 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 17.33 | 17.33 | 17.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14360.376 0 -14360.376 6881.0491 123 0 -14585.098 0 -14585.098 -17409.943 Loop time of 10.4606 on 1 procs for 123 steps with 3458 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 = -14360.3758622 -14585.0841924 -14585.0984065 Force two-norm initial, final = 111.544 0.567646 Force max component initial, final = 12.0692 0.11909 Final line search alpha, max atom move = 0.819255 0.0975653 Iterations, force evaluations = 123 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 97.78 Neigh | 0.17759 | 0.17759 | 0.17759 | 0.0 | 1.70 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01844 | | | 0.18 Nlocal: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20468 ave 20468 max 20468 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: 2.13119e+06 ave 2.13119e+06 max 2.13119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131194 Ave neighs/atom = 616.308 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -14585.098 0 -14585.098 -17409.943 38295.325 132 0 -14587.969 0 -14587.969 206.96203 37922.2 Loop time of 0.605488 on 1 procs for 9 steps with 3458 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14585.0984065 -14587.9675964 -14587.9688932 Force two-norm initial, final = 718.147 0.94077 Force max component initial, final = 643.128 0.135789 Final line search alpha, max atom move = 6.31426e-05 8.57409e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59889 | 0.59889 | 0.59889 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00503 | | | 0.83 Nlocal: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20459 ave 20459 max 20459 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: 2.12992e+06 ave 2.12992e+06 max 2.12992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2129924 Ave neighs/atom = 615.941 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.85 | 16.85 | 16.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14587.969 0 -14587.969 206.96203 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3458 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: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20528 ave 20528 max 20528 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: 2.14153e+06 ave 2.14153e+06 max 2.14153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141528 Ave neighs/atom = 619.297 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) = 16.85 | 16.85 | 16.85 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 -14587.969 -14587.969 51.717812 85.135548 8.612762 206.96203 206.96203 -2.1187969 627.08271 -4.0778383 2.2546881 1737.8002 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3458 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 | | 1.907e-06 | | |100.00 Nlocal: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20528 ave 20528 max 20528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07076e+06 ave 1.07076e+06 max 1.07076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.14153e+06 ave 2.14153e+06 max 2.14153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141528 Ave neighs/atom = 619.297 Neighbor list builds = 0 Dangerous builds = 0 3458 -14587.9688931596 eV 2.25468813705873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11