Graphics Processing Units for Atoms and Molecules
Temporal GPUAM web page
Beta release
If you use this code please cite :
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J. César Cruz, Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, and Jorge Garza.
Implementation of the Molecular Electrostatic Potential Over GPUs.
Journal of Chemical Information and Modeling 59, 3120-3127(2019).DOI: 10.1021/acs.jcim.8b00951
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Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Luis A. Soriano-Agueda, Rubicelia Vargas, and Jorge Garza.
GPUs as boosters to analyze scalar and vector fields in quantum chemistry.
Int. J. Quantum Chem. 119, e25671 (2018). DOI: doi.org/10.1002/qua.25671
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Raymundo Hernández-Esparza, Sol-Milena Mejía-Chica, Andy D. Zapata-Escobar, Alfredo Guevara-García, Apolinar Martínez-Melchor, Julio-M. Hernández-Pérez, Rubicelia Vargas, and Jorge Garza.
Grid-Based Algorithm to Search Critical Points, in the Electron Density, Accelerated by Graphics Processing Units
J. Comput. Chem. 35 2272-2278 (2014). DOI: 10.1002/jcc.23752
At this moment we provide binary files optimized for Intel compilers. If you are interested in the source code, please ask to Jorge Garza (jgo@xanum.uam.mx).
Binary files:
Running GPUAM (Instructions)
GPUAM will search within the working directory WFN, WFX or MGF files. Use the following commands to execute this program.
./Gpuam_GPU.x
or
./Gpuam_GPU.x < input_file
Examples:
To use MOPAC wave-function (MGF file)
To use DFT wave-function (WFX file)
Questions? jgo@xanum.uam.mx