I am optimizing the geometry of a system with 320 atoms at DFT level, it works well for both MPI and SMP with def2-SVP basis sets. When I increased the size of basis sets to def2-TZVP and optimized the geometry using MPI, the DSCF, GRAD, and STATPT calculation for the initial geometry run properly, then the DSCF stopped for the new coordinate without any error messages.

On the other hand the same job works without problem when I using SMP.

Anybody knows the reason?