Doubled number of requsted licenses by using DFT geometry optimization

[FabianTeichert]

Dear QuantumWise Forum,

I am using ATK Version 12.11 and I have a limited number of licenses. I start a DFT geometry optimization which is parallelized on n CPUs. Most time (I think during the electronic structure calculation) ATK uses n licenses as expected. But for a short time (I think during the force calculation) it needs 2n licences. So for this I can actually only use half the licenses I have available (which is a bit ugly).

Is this doubled number of requsted licenses intended?

Regards
Fabian Teichert

[Anders Blom]

There is no ATK 12.11 version. If however you experience this in ATK 12.8.1, then it's a known bug which was fixed in version 12.8.2 which is free to upgrade to if you have a license for 12.8.1.

[FabianTeichert]

Sorry. I have ATK Version 12.2.0. What about this version?

[Anders Blom]

This version is so old that it's unsupported. But we did release 12.2.2 with several bug fixes, I can't recall if any of them was related to the license system, I don't think so...

The other case where we have seen double-counting of licenses (in particular master licenses) is when using the wrong kind of MPI library. If you use OpenMPI, ATK will think that all MPI processes are master processes. So not only will you use more licenses, but there will also not be any proper parallelization. ATK only supports MPICH2 and derivatives (like Intel MPI and MVAPICH2).

Actually, the 12.8.1 license bug was only about slave licenses.

[FabianTeichert]

Ok. Thanks for the information.