Graphics Processing Units for Atoms and Molecules

Temporal GPUAM web page

Beta release


If you use this code please cite :
  1. 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

  2. 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

  3. 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