NWChem: Past, Present, and Future

Autor: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

Publikováno v: J. Chem. Phys., 152, 184102 (2020)

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this

Externí odkaz: http://arxiv.org/abs/2004.12023

NWChem

Autor: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J.J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J.O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M.A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, Dunyou, Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Zhiyong, Zhao, Yan, Harrison, R. J.

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______661::7fc313527f8047e40c50975776ce5722
https://aaltodoc.aalto.fi/handle/123456789/107419

ORNL Cray X1 evaluation status report

Autor: Agarwal, P.K., Alexander, R.A., Apra, E., Balay, S., Bland, A.S, Colgan, J., D'Azevedo, E.F., Dongarra, J.J., Dunigan Jr., T.H., Fahey, M.R., Fahey, R.A., Geist, A., Gordon, M., Harrison, R.J., Kaushik, D., Krishnakumar, M., Luszczek, P., Mezzacappa, A., Nichols, J.A., Nieplocha, J., Oliker, L., Packwood, T., Pindzola, M.S., Schulthess, T.C., Vetter, J.S., White III, J.B., Windus, T.L., Worley, P.H., Zacharia, T.

Publikováno v: Agarwal, P.K.; Alexander, R.A.; Apra, E.; Balay, S.; Bland, A.S; Colgan, J.; et al.(2004). ORNL Cray X1 evaluation status report. Lawrence Berkeley National Laboratory. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/4kx4478w

On August 15, 2002 the Department of Energy (DOE) selected the Center for Computational Sciences (CCS) at Oak Ridge National Laboratory (ORNL) to deploy a new scalable vector supercomputer architecture for solving important scientific problems in cli

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::05dbe804595f3dfc2355b93ba0e80c48
http://www.escholarship.org/uc/item/4kx4478w

HIGH PERFORMANCE REMOTE MEMORY ACCESS COMMUNICATION: THE ARMCI APPROACH.

Autor: Nieplocha, J.¹ jarek.nieplocha@pnl.gov, Tipparaju, V.¹, Krishnan, M.¹, Panda, D. K.²

Publikováno v: International Journal of High Performance Computing Applications. Summer2006, Vol. 20 Issue 2, p233-253. 21p. 11 Diagrams, 2 Charts, 14 Graphs.

Transforming power grid operations via high performance computing.

Autor: Zhenyu Huang, Nieplocha, J.

Publikováno v: 2008 IEEE Power & Energy Society General Meeting - Conversion & Delivery of Electrical Energy in the 21st Century; 2008, p1-8, 8p