How to create enviroment for parallel qchem enviroment for compute nodes in hpc
I don’t understand what you mean. MPI version of Q-Chem isn’t supported anymore, so there is no parallel environment in terms of multi-node parallelism, it is all single-node multithreading via the -nt flag.
Hello Prathiba,
As John mentioined, you can run OPENMP parallel without additional software requirement or setting. If you have an older version of Q-Chem. You can run MPI job on HPC. The only requirement is mpich/mpich3. You may send quesitons to support@q-chem.om if you run into any issues.