Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

J. Dongarra, L. S. Blackford, J. Demmel, A. Petitet, I. Dhillon, E. D'Azevedo, R. C. Whaley, G. Henry, K. Stanley, J. Choi, S. Hammarling, A. Cleary, D. Walker, ScaLAPACK Users' Guide ,(1987)

E. Krevat, Y. Moatti, M. Blumrich, M. Ohmacht, L. Kissel, A.R. Umamaheshwaran, P. Vranas, A. Ruehli, B. Gopalsamy, M.P. Kurhekar, C. Cascaval, T. Liebsch, C. Wait, R. Barik, A. Muff, K. Dockser, T. Jamal-Eddine, G. Bhanot, M. Eleftheriou, K. Strauss, M. Gupta, M. Tubbs, A. Gara, R. Garg, V. Pandit, S. Rus, P. Song, P. Crumley, W. Barrett, J.S. Vetter, T. Takken, J.E. Moreira, J. Marcella, B. Drehmel, G. Ulsh, K. Yates, L. Ceze, A. Schram, B. Fitch, J. Wittrup, J. Gunnels, M. Newton, R.B. Pudota, R. Regan, B. Hilgart, A. Okomo, C. Engel, J. Esch, K.M. Desai, F. Kasemkhani, D. Hill, M. Rouse, L.K. Liu, E. Shmueli, T. Domany, M. Sharma, M.K. Seager, V. Srinivasan, B. Rubin, Y. Aridor, M. Bae, C. Surovic, A. Deutsch, A. Misra, P. Verma, M. Lu, C. Erway, W. Chan, D. Chen, D. Beece, M. Wazlowski, L. Mok, R.B. Tremaine, D. Krolak, T.J.C. Ward, R. Bellofatto, T.M. Cipolla, D. Hoenicke, A. Sanomiya, R.A. Haring, J. Gagliano, D. Heidel, M.E. Giampapa, G.S. Almasi, S. Hall, M. Mendell, D. Lieber, R. Swetz, M. Tsao, P. Coteus, G. Almasi, E. Schenfeld, G. Chiu, G.V. Kopcsay, R. Rand, A.P. Lanzetta, B.J. Nathanson, J. Brunheroto, A.A. Bright, M.B. Dombrowa, R. Germain, W. Donath, L.M. Herger, R. Bickford, P. Heidelberger, B.D. Steinmacher-Burow, A. Oliner, F. Gustavson, J. Castanos, S. Singh, R.K. Sahoo, S. Chatterjee, N.R. Adiga, C.T. Li, R.D. Jackson, An Overview of the BlueGene/L Supercomputer conference on high performance computing (supercomputing). pp. 1- 22 ,(2002) , 10.5555/762761.762787

Tadashi Ogitsu, Eric Schwegler, François Gygi, Giulia Galli, Melting of lithium hydride under pressure. Physical Review Letters. ,vol. 91, pp. 175502- ,(2003) , 10.1103/PHYSREVLETT.91.175502

Michele Parrinello, From silicon to RNA: The coming of age of ab initio molecular dynamics Solid State Communications. ,vol. 102, pp. 107- 120 ,(1997) , 10.1016/S0038-1098(96)00723-5

J. Lorenz, S. Kral, F. Franchetti, C. W. Ueberhuber, Vectorization techniques for the Blue Gene/L double FPU Ibm Journal of Research and Development. ,vol. 49, pp. 437- 446 ,(2005) , 10.1147/RD.492.0437

R. Car, M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory Physical Review Letters. ,vol. 55, pp. 2471- 2474 ,(1985) , 10.1103/PHYSREVLETT.55.2471

Siddhartha Chatterjee, Charles D. Wait, Kenneth A. Dockser, Fred G. Gustavson, Manish Gupta, Mark P. Mendell, John A. Gunnels, T. J. Chris Ward, Gary K. Liu, Christopher A. Lapkowski, Leonardo Bachega, A High-Performance SIMD Floating Point Unit for BlueGene/L: Architecture, Compilation, and Algorithm Design international conference on parallel architectures and compilation techniques. pp. 85- 96 ,(2004) , 10.5555/1025127.1025999

M. Frigo, S.G. Johnson, FFTW: an adaptive software architecture for the FFT international conference on acoustics speech and signal processing. ,vol. 3, pp. 1381- 1384 ,(1998) , 10.1109/ICASSP.1998.681704

F. Franchetti, S. Kral, J. Lorenz, C.W. Ueberhuber, Efficient Utilization of SIMD Extensions Proceedings of the IEEE. ,vol. 93, pp. 409- 425 ,(2005) , 10.1109/JPROC.2004.840491

W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133