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Thomas
thomaspijper@hotmail.com

Often when I perform XMCQDPT2 calculations on larger systems, the ALTTRF step in the MQTRF routine is very time consuming. I was wondering if there are any keywords that I can use to speed up this step, for example keywords that might improve I/O performance. Also, what is a recommended hardware setup? And finally, could running the XMCQDPT2 program in parallel improve the performance? (I recall an earlier post by Alex which mentions that achieving optimal performance with XMCQDPT2 in parallel is tricky, so I haven't tried this yet.)

I currently run all my XMCQDPT2 calculation in serial mode using $SYSTEM MKLNP=X $END to specify the amount of cores to be used. My calculations are mainly run on a Linux cluster with Infiniband interconnects and the MVAPICH MPI implementation. On this cluster, I have access to both a single dedicated physical drive (320 GB) as well as a much larger shared file system.

Thanks in advance for any help.


Kind regards,
Thom