| 5:52:35 AM PDT - Tue, Jul 26th 2016 |
|
It is my understanding that NWChem is not responsible for distributing the MPI processes among the nodes. This should be handled by the MPI that you are using (and the job scheduler since the job scheduler should be controlling available resources). You should be able to use whatever options you want for mpirun, and NWChem shouldn't care.
This sounds to me like a problem between MPI and the job scheduler/resource manager. However, I could be wrong, and it is curious if you are saying that
mpirun -np 32 someother-program input.file
results in that program running 16 MPI processes each on 2 nodes, whereas
mpirun -np 32 nwchem abc.nw
results in 32 MPI processes running on one node (with the other node idle). I'm afraid I can't be of further help at this point.
|