P32: Exploring the Performance of Electron Correlation
Method Implementations on Kove XPDs
SessionPoster Reception
Event Type
ACM Student Research Competition
Poster
Reception
TimeTuesday, November 14th5:15pm -
7pm
LocationFour Seasons Ballroom
DescriptionIn electron correlation methods in quantum chemistry,
there are often high memory requirements which can reach
terabytes for medium-sized molecular systems. For
second-order perturbation theory (MP2), the two-electron
integral arrays are the main memory bottleneck.
Previously the two-electron integrals were recomputed,
stored in distributed memory, or stored on disk. A way
of storing the arrays which would remove the dependence
on compute node memory and large latency associated with
using disk is by using an external memory appliance,
like Kove's XPD.
In this work. we modified a distributed memory implementation of MP2 to use XPDs instead of distributed memory. We evaluated the performance of our implementation against the distributed memory version for several molecular systems by considering scaling behavior with respect to compute processes and connections to XPDs. In the poster, we present an outline of the MP2 implementation using XPDs and the scaling results.
In this work. we modified a distributed memory implementation of MP2 to use XPDs instead of distributed memory. We evaluated the performance of our implementation against the distributed memory version for several molecular systems by considering scaling behavior with respect to compute processes and connections to XPDs. In the poster, we present an outline of the MP2 implementation using XPDs and the scaling results.
