From mboxrd@z Thu Jan 1 00:00:00 1970 Received: from pigeon.gentoo.org ([208.92.234.80] helo=lists.gentoo.org) by finch.gentoo.org with esmtp (Exim 4.60) (envelope-from ) id 1Sgz8d-0006gt-Ro for garchives@archives.gentoo.org; Tue, 19 Jun 2012 14:10:36 +0000 Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 085A3E0783; Tue, 19 Jun 2012 14:10:22 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) by pigeon.gentoo.org (Postfix) with ESMTP id D1C79E0783 for ; Tue, 19 Jun 2012 14:10:12 +0000 (UTC) Received: from hornbill.gentoo.org (hornbill.gentoo.org [94.100.119.163]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id E1D551B4035 for ; Tue, 19 Jun 2012 14:10:11 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id 76D45E5430 for ; Tue, 19 Jun 2012 14:10:07 +0000 (UTC) From: "Alexey Shvetsov" To: gentoo-commits@lists.gentoo.org Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Alexey Shvetsov" Message-ID: <1340114973.b068ed3581fa74b2e1c3cc3519e8dcfd6afffe22.alexxy@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/ X-VCS-Repository: proj/sci X-VCS-Files: sci-chemistry/gromacs/ChangeLog sci-chemistry/gromacs/gromacs-4.6.9999.ebuild sci-chemistry/gromacs/gromacs-9999.ebuild sci-chemistry/gromacs/metadata.xml X-VCS-Directories: sci-chemistry/gromacs/ X-VCS-Committer: alexxy X-VCS-Committer-Name: Alexey Shvetsov X-VCS-Revision: b068ed3581fa74b2e1c3cc3519e8dcfd6afffe22 X-VCS-Branch: master Date: Tue, 19 Jun 2012 14:10:07 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: quoted-printable X-Archives-Salt: b617fbe3-4baf-4818-8258-26696de00143 X-Archives-Hash: 7492ee02d795870d99de808852cf5d8c commit: b068ed3581fa74b2e1c3cc3519e8dcfd6afffe22 Author: Alexey Shvetsov gentoo org> AuthorDate: Tue Jun 19 14:09:33 2012 +0000 Commit: Alexey Shvetsov gentoo org> CommitDate: Tue Jun 19 14:09:33 2012 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=3Dproj/sci.git;a=3Dc= ommit;h=3Db068ed35 [sci-chemistry/gromacs] Add new acceleration use flags for gromacs (Portage version: 2.2.0_alpha110/git/Linux x86_64, unsigned Manifest comm= it) --- sci-chemistry/gromacs/ChangeLog | 4 ++++ sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 18 +++++++++++------- sci-chemistry/gromacs/gromacs-9999.ebuild | 18 +++++++++++------- sci-chemistry/gromacs/metadata.xml | 7 ++++++- 4 files changed, 32 insertions(+), 15 deletions(-) diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/Chan= geLog index 2395fef..61418cf 100644 --- a/sci-chemistry/gromacs/ChangeLog +++ b/sci-chemistry/gromacs/ChangeLog @@ -2,6 +2,10 @@ # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ =20 + 19 Jun 2012; Alexey Shvetsov gromacs-4.6.9999.ebui= ld, + gromacs-9999.ebuild, metadata.xml: + [sci-chemistry/gromacs] Add new acceleration use flags for gromacs + 11 Jun 2012; Christoph Junghans gromacs-4.6.9999.e= build, metadata.xml: add support for new hybrid kernels diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistr= y/gromacs/gromacs-4.6.9999.ebuild index 791d1c5..752c56e 100644 --- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild @@ -27,14 +27,16 @@ else SRC_URI=3D"${SRC_URI} ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz" fi =20 +ACCE_IUSE=3D"fkernels power6 sse2 sse41 avx128fma avx256" + DESCRIPTION=3D"The ultimate molecular dynamics simulation package" HOMEPAGE=3D"http://www.gromacs.org/" =20 LICENSE=3D"GPL-2" SLOT=3D"0" KEYWORDS=3D"~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" -IUSE=3D"X altivec blas cuda doc -double-precision +fftw fkernels gsl hyb= rid lapack -mpi openmp +single-precision sse2 test +threads xml zsh-completion" +IUSE=3D"X blas cuda doc -double-precision +fftw gsl hybrid lapack +mpi openmp +single-precision test +threads xml zsh-completion ${ACCE_IUS= E}" =20 CDEPEND=3D" X? ( @@ -109,11 +111,13 @@ src_configure() { local mycmakeargs_pre=3D( ) =20 #go from slowest to fastest acceleration - local acce=3D"none" - use fkernels && use !threads && acce=3D"fortran" - use altivec && acce=3D"altivec" - use ia64 && acce=3D"ia64" - use sse2 && acce=3D"sse" + local acce=3D"None" + use fkernels && use !threads && acce=3D"Fortran" + use power6 && acce=3D"Power6" + use sse2 && acce=3D"SSE2" + use sse41 && acce=3D"SSE4.1" + use avx128fma && acce=3D"AVX_128_FMA" + use avx256 && acce=3D"AVX_256" =20 #workaround for now use sse2 && use hybrid && CFLAGS+=3D" -msse2" diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gr= omacs/gromacs-9999.ebuild index 24e0e14..f9891ea 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -9,6 +9,8 @@ TEST_PV=3D"4.0.4" EGIT_REPO_URI=3D"git://git.gromacs.org/gromacs http://repo.or.cz/r/groma= cs.git" EGIT_BRANCH=3D"master" =20 +ACCE_IUSE=3D"fkernels power6 sse2 sse41 avx128fma avx256" + #to find external blas/lapack CMAKE_MIN_VERSION=3D"2.8.5-r2" =20 @@ -21,8 +23,8 @@ SRC_URI=3D"test? ( ftp://ftp.gromacs.org/pub/tests/gmxt= est-${TEST_PV}.tgz )" LICENSE=3D"GPL-2" SLOT=3D"0" KEYWORDS=3D"~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" -IUSE=3D"X altivec blas doc -double-precision +fftw fkernels gsl lapack -mpi +single-precision sse2 test +threads xml zsh-completion" +IUSE=3D"X blas doc -double-precision +fftw gsl lapack mpi +single-precis= ion test ++threads xml zsh-completion ${ACCE_IUSE}" REQUIRED_USE=3D"fkernels? ( !threads )" =20 CDEPEND=3D" @@ -122,11 +124,13 @@ src_configure() { fi =20 #go from slowest to fasterest acceleration - local acce=3D"none" - use fkernels && acce=3D"fortran" - use altivec && acce=3D"altivec" - use ia64 && acce=3D"ia64" - use sse2 && acce=3D"sse" + local acce=3D"None" + use fkernels && use !threads && acce=3D"Fortran" + use power6 && acce=3D"Power6" + use sse2 && acce=3D"SSE2" + use sse41 && acce=3D"SSE4.1" + use avx128fma && acce=3D"AVX_128_FMA" + use avx256 && acce=3D"AVX_256" =20 mycmakeargs_pre+=3D( $(cmake-utils_use X GMX_X11) diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/m= etadata.xml index 444d47e..dd3f082 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -9,8 +9,13 @@ Enable cuda non-bonded kernels More precise calculations at the expen= se of speed - Enable building of Fortran Kernels for platfor= ms that dont have assembly loops Enable hybrid acceleration kernels Single precision version of gromacs (d= efault) + + Enable building of Fortran Kernels for platfor= ms that dont have assembly loops + Enable sse4.1 acceleration + Enable 128bit avx with fma (e.g. AMD BullDoze= r) + Enable 256bit avx (e.g. Intel Sandy Bridge) + Enable Power6 optimizations