From 2f5dcb06a4c36d70d8d7b8be9943a4141b5ff13e Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Mon, 11 Mar 2013 14:15:21 +0100 Subject: [PATCH] Added install guide section for BLAS/LAPACK Fixes #1186 Change-Id: If9e95f93cd216b86143685fd0ae9bfbc5d26792e --- admin/installguide/installguide.tex | 23 ++++++++++++++++++++--- 1 file changed, 20 insertions(+), 3 deletions(-) diff --git a/admin/installguide/installguide.tex b/admin/installguide/installguide.tex index c5b8b30bbd..cb7e272b99 100644 --- a/admin/installguide/installguide.tex +++ b/admin/installguide/installguide.tex @@ -264,9 +264,11 @@ accordingly. \subsection{Optional build components} \begin{itemize} -\item Hardware-optimized \blas{} and \lapack{} libraries are useful for - a few of the \gromacs{} utilities focused on normal modes and matrix manipulation, - but they does not provide any benefits for normal simulations. +\item Hardware-optimized \blas{} and \lapack{} libraries are useful + for a few of the \gromacs{} utilities focused on normal modes and + matrix manipulation, but they do not provide any benefits for normal + simulations. Configuring these are discussed + \hyperlink{linear-algebra}{here}. \item The built-in \gromacs{} trajectory viewer \verb+ngmx+ requires X11 and Motif/Lesstif libraries and header files. Generally, the \gromacs{} team rather recommends you use third-party software for @@ -423,6 +425,21 @@ and its relatives. See also: \url{http://cmake.org/Wiki/CMake_Useful_Variables#Environment_Variables} +\subsection{Linear algebra libraries}\hypertarget{linear-algebra} +As mentioned above, sometimes vendor \blas{} and \lapack{} libraries +can provide performance enhancements for \gromacs{} when doing +normal-mode analysis or covariance analysis. For simplicity, the text +below will refer only to \blas{}, but the same options are available +for \lapack{}. By default, the \cmake{} optionv +\verb+GMX_EXTERNAL_BLAS+ is on, which triggers \cmake{} to search for +\blas{}. If one is found, then it is used. Otherwise, \cmake{} falls +back on internal versions provided in the \gromacs{} source. These are +fine for normal use. If you need to specify a non-standard path to +search, use \verb+-DCMAKE_PREFIX_PATH=/path/to/search+. + +On Apple platforms where the Accelerate Framework is available, these +will be automatically used for \blas{} and \lapack{}. + \subsection{Native GPU acceleration} If you have the \cuda{} Software Development Kit installed, you can use \cmake{} with: -- 2.11.4.GIT