LAM/MPI 7.0.2 is great for high accuracy quantum chemistry !
DIRCCR12-OS performs direct coupled cluster calculations including
correlation cusp correction within the R12 approach. It generates
conventional and R12 integrals using the Hermit95 package.
DIRCCR12-OS is parallelized using the MPI paradigm and presents
auto-adaptative algorithms to support inhomogeneous or heterogeneous
platforms. Typical parallel performance on the supercomputer Regatta
Power4 at IDRIS achieves over 500 Mflops per processor. Challenging
performances can be achieved on a 2.6 Ghz Xeon cluster using Intel Fortran
7.1 for Linux, High-Performance BLAS by K. Goto and LAM/MPI 7.0.2.
See http://www-laog.obs.ujf-grenoble.fr/~valiron/ccr12/index.html
--
_/_/_/_/ _/ _/ Dr. Pierre VALIRON
_/ _/ _/ _/ Laboratoire d'Astrophysique (UMR 5571 CNRS)
_/ _/ _/ _/ Observatoire de Grenoble / U. Joseph Fourier
_/_/_/_/ _/ _/ BP 53 F-38041 Grenoble Cedex 9 (France)
_/ _/ _/
_/ _/ _/ http://www-laog.obs.ujf-grenoble.fr
_/ _/ _/ mailto:Pierre.Valiron_at_[hidden]
_/ _/_/ Phone / Fax: +33 (0)4 76.51.47.87 / (0)4 76.44.88.21
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