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Ilia Solov'yov
ilia@illinois.edu

Many thanks for your reply.
>what is the active space used in your MCSCF calculations?
I am using the (4,3) active space.

>Provided it is not very large, the most time-consuming part
>of calculations is the CASSCF integral transformation.
>With Firefly, it is fast and scales reasonably well.
I will try to provide you with a benchmarking curve next week, once I finish traveling.

>We are routinely using Firefly for similar calculations using
>ca. 96 to 256 cores. We typically use mvapich version of Firefly.
Would be great if this would work for me.

>The hangs you described looks like MPI-related problems.
>What is the MPI implementation you are using? Is it OpenMPI?
I am using OpenMPI version.

>something else? Does it really run over Infiniband?
>If it does not, this could explain a limited scalability.  
I am using infiniband definitely.

>Where the Firefly's temporary files are located?
they are stored in the same folder as my output files.

>What is the version and build number of Firefly you are using?
Firefly version 8.0.0, build number 6695

Many thanks for your help.
With my best wishes,
Ilia.