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 -45.6622 0) to (26.361 45.6622 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64879 5.43556 6.1014 Created 676 atoms create_atoms CPU = 0.000314951 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64879 5.43556 6.1014 Created 676 atoms create_atoms CPU = 0.000201941 secs 676 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 = 5 16 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 24 atoms, new total = 1328 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 = 5 16 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) = 7.951 | 7.951 | 7.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5499.3095 0 -5499.3095 11003.224 54 0 -5594.0386 0 -5594.0386 -14189.41 Loop time of 1.60499 on 1 procs for 54 steps with 1328 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5499.30954397 -5594.03365535 -5594.0385679 Force two-norm initial, final = 83.1228 0.294803 Force max component initial, final = 19.2144 0.0233459 Final line search alpha, max atom move = 0.929015 0.0216887 Iterations, force evaluations = 54 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 97.68 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 1.64 Comm | 0.007551 | 0.007551 | 0.007551 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003369 | | | 0.21 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14263 ave 14263 max 14263 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: 821984 ave 821984 max 821984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821984 Ave neighs/atom = 618.964 Neighbor list builds = 2 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.952 | 7.952 | 7.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5594.0386 0 -5594.0386 -14189.41 14688.535 56 0 -5594.0652 0 -5594.0652 -11318.045 14665.194 Loop time of 0.092757 on 1 procs for 2 steps with 1328 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5594.0385679 -5594.06517724 -5594.06518421 Force two-norm initial, final = 46.7631 0.433227 Force max component initial, final = 37.1973 0.230357 Final line search alpha, max atom move = 0.00441689 0.00101746 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091235 | 0.091235 | 0.091235 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001129 | | | 1.22 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14356 ave 14356 max 14356 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: 820416 ave 820416 max 820416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820416 Ave neighs/atom = 617.783 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 = 5 16 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) = 8.09 | 8.09 | 8.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5594.0652 0 -5594.0652 -11318.045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14391 ave 14391 max 14391 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: 820952 ave 820952 max 820952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820952 Ave neighs/atom = 618.187 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) = 8.09 | 8.09 | 8.09 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 -5594.0652 -5594.0652 26.343356 91.324376 6.0957899 -11318.045 -11318.045 -25.149669 -33951.736 22.751082 2.2926399 834.04203 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410476 ave 410476 max 410476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820952 ave 820952 max 820952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820952 Ave neighs/atom = 618.187 Neighbor list builds = 0 Dangerous builds = 0 1328 -5594.06518421035 eV 2.29263987108278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01