虽然技术支持强烈建议我不要用MPI，而是用OpenMP，因为后者更可靠，而且能满足大部分的并行计算的要求。
“ The Q-Chem installer provides options for selecting the parallel version and OpenMP only is default. I will advise that the OpenMP code is significantly more efficient and better tested than the MPI parallel code, as well as sufficient for the majority of Q-Chem jobs. We recommend using OpenMP parallelism unless the problem absolutely requires multiple nodes.”