CAJ | 학술논문

第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法，局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升，软件的并行加速成为一个重要课题，MPI（message passing interface）结合GPU（graphic processing unit）实现的异构并行是一个新的解决方案。基于局域轨道法的第一性原理计算软件MESIA（massive electronic simulation based on systematically improvable atomic bases）经过MPI+OpenMP+CUDA三级并行，单GPU取得了约15倍的加速比，同时表现出了良好的可扩展性。测试结果同时验证了使用GPU计算可以保证计算精度。
제일성원리계산연건재밀도범함이론적발전중기착중요작용。상비평면파방법，국역궤도법경괄합처리대규모다체문제。수착문제규모적불단증대화계산궤계산능력적제승，연건적병행가속성위일개중요과제，MPI（message passing interface）결합GPU（graphic processing unit）실현적이구병행시일개신적해결방안。기우국역궤도법적제일성원리계산연건MESIA（massive electronic simulation based on systematically improvable atomic bases）경과MPI+OpenMP+CUDA삼급병행，단GPU취득료약15배적가속비，동시표현출료량호적가확전성。측시결과동시험증료사용GPU계산가이보증계산정도。
First principle calculation package plays an important role in the development of density functional theory. Local orbital method is more suitable than plane wave method when calculating big system. Parallelism of the pack-age becomes more and more important as the increasing of system scale and the development of HPC (high perfor-mance computing). The combination of MPI (message passing interface) and CUDA (compute unified device archi-tecture) is a new way to accelerate the package. Accelerating the MESIA (massive electronic simulation based on systematically improvable atomic bases) package based on LCAO (linear combination of atomic orbitals) method with MPI+OpenMP+CUDA provides 15-fold speedup per GPU and good scalability. The test results also prove that computing with GPU can keep the accuracy of results.