Project

General

Profile

Bug #1186

install guide should mention how to configure blas and lapack

Added by Mark Abraham about 4 years ago. Updated almost 4 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
-
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Related issues

Related to GROMACS - Bug #771: cmake overwrites BLAS_LIBRARIES and LAPACK_LIBRARIES Closed 07/05/2011
Related to GROMACS - Bug #1110: GMX_FFT_LIBRARY=mkl does not work Closed 01/09/2013
Related to GROMACS - Bug #1067: ICC links against FFTW-MKL wrapper instead of FFTW library Closed 12/11/2012

Associated revisions

Revision 2f5dcb06 (diff)
Added by Mark Abraham about 4 years ago

Added install guide section for BLAS/LAPACK

Fixes #1186

Change-Id: If9e95f93cd216b86143685fd0ae9bfbc5d26792e

Revision 28d2a6d1 (diff)
Added by Mark Abraham about 4 years ago

Update linking to MKL and document same

Works using nifty feature from icc 11 and up, or any other compiler if
the user does the legwork (which is all we ever used to offer).

Code that used HAVE_LIBMKL had a bug, which we never saw because
the top-level CMakeLists.txt set HAVE_MKL. Fixed that.

Removed unused TextMKL.c code - check_function_exists() is sufficient.

Refs #1110,#1186

Change-Id: I39a66673e5fe571a5f8b0691bbe2ec619cd60778

Revision 1fd10dcd (diff)
Added by Mark Abraham almost 4 years ago

Added install guide section for BLAS/LAPACK

Fixes #1186

Change-Id: If9e95f93cd216b86143685fd0ae9bfbc5d26792e

Revision 99fd3d66 (diff)
Added by Mark Abraham almost 4 years ago

Update management of linear algebra libraries

Management of detection and/or linking to BLAS and LAPACK libraries is
re-organized. The code has migrated to its own module. This will
help future extension and maintenance. This version communicates
things that are newsworthy and stays out of the way when nothing
is changing.

We no longer over-write the values specified by the user for
GMX_EXTERNAL_(BLAS|LAPACK). Previously, this was used to signal
whether detection succeeded, but that does not really get the job
done. Instead, the user is notified that detection failed (repeatedly,
if they deliberately set such an option on).

Correct usage and expected behaviour in all cases is documented both
in the code and the install guide.

The user interface is pretty much unchanged. We still don't offer full
configurability (e.g. MKL for FFTs must use MKL for linear algebra
unless GMX_*_USER is used, and the only way to get MKL for linear
algebra is to use it for FFTs). The size of any performance difference
is probably very small, and if the user really needs mdrun with
certain FFT and tools with certain linear algebra library, they can do
two configurations. Note that mdrun never calls any linear algebra
routines (tested empirically)!

Expanded the solution of #771 by testing that the user supplied
libraries that actually work. If not, we emit a warning and try to use
them anyway.

We also now check that MKL really does provide linear algebra
routines, and fall back to the default treatment if it does not.

Refs #771,#1186

Change-Id: Ife5c59694e29a3ce73fc55975e26f6c083317d9b

History

#1 Updated by Mark Abraham about 4 years ago

  • Status changed from New to Accepted
  • Affected version set to 4.6.1

#2 Updated by Mark Abraham about 4 years ago

  • Status changed from Accepted to In Progress

#3 Updated by Mark Abraham about 4 years ago

  • Status changed from In Progress to Resolved
  • Target version set to 4.6.2

#4 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF