Gaussian on GPU by NVIDIA @ GTC

S4613 - Enabling Gaussian 09 on GPGPUs

Roberto Gomperts ( Principal Engineer, NVIDIA )

In 2011 Gaussian, Inc., NVIDIA Corp. and PGI started a long-term project to enable all the performance critical paths of Gaussian on GPGPUs. While the ultimate goal is to show significant performance improvement by using accelerators in conjunction with CPUs, the initial efforts are directed towards creating an infrastructure that will leverage the current CPU code base and at the same time minimize the additional maintenance effort associated with running on GPUs. Here we present the current status of this work for Direct Hartree-Fock and triples-correction calculations as applied in for example Coupled Cluster calculations that uses mostly the directives based OpenACC framework.

Session Level: Intermediate
Session Type: Talk
Tags: Quantum Chemistry; Programming Languages & Compilers; Supercomputing


だそう。direct Hartree-Fock, CCSD(T)の計算をOpenACCディレクティブベースでやる？

クロスアビリティもGaussian on GPUをやっており、もっとcomprehensiveだと思うがプログラムは非常に複雑っぽい