Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2013-02-04 20:16:48 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs", Maintainer is "[email protected]" Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2012-09-14 12:26:01.000000000 +0200 +++ /work/SRC/openSUSE:Factory/.gromacs.new/gromacs.changes 2013-02-04 20:16:50.000000000 +0100 @@ -1,0 +2,41 @@ +Mon Feb 4 09:20:09 UTC 2013 - [email protected] + +- Update to 4.6 + New features + + - New Verlet non-bonded scheme which, by default, uses exact cut-off's + and a buffered pair-list. + - Multi-level hybrid parallelization (MPI + OpenMP + CUDA): + full OpenMP multithreading with the Verlet scheme; + - OpenMP mulitthreading for PME-only nodes with the group scheme; + native GPU acceleration using CUDA (supporte NVIDIA hardware). + - New x86 SIMD non-bonded kernels for the usual cut-off scheme, called + group scheme and the new verlet scheme, use x86 SIMD intrinsics (no + more assembly code): + SSE2 + SSE4.1 + AVX-128-FMA (for AMD Bulldozer/Piledriver) + AVX-256 (for Intel Sandy/Ivy Bridge) + - Automated OpenMP thread count choice to use all available cores. + - Automated CPU affinity setting: locking processes or threads to cores. + - Automated PP-PME (task) load-balancing: balancing non-bonded force and + PME mesh workload when the two are executed on different + compute-resources (i.e CPU and GPU or different CPUs). This enables + GPU-CPU and PP-PME process load balancing by shifting work from the + mesh to the non-bonded calculation. + - PPPM/P3M with analytical derivative at the same cost and with the same + features as PME. + - New, advanced free energy sampling techniques. + - AdResS adaptive resolution simulation support. + - Enforced rotation ("rotational pulling") + - Build configuration now uses CMake, configure+autoconf/make no longer + supported. (The CMake build system features with a lot of automation + and cleverness under the hood and we know that the it might not always + prove to be as rock-solid as the old one. However, far more advanced + and complex, so bear with us while we iron out issues that come up + along the way.) + - g_hbond now utilizes OpenMP. + + Plus plenty of bug fixes. + +------------------------------------------------------------------- Old: ---- gromacs-4.5.5.tar.bz2 New: ---- gromacs-4.6.tar.bz2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.ErKEnp/_old 2013-02-04 20:16:51.000000000 +0100 +++ /var/tmp/diff_new_pack.ErKEnp/_new 2013-02-04 20:16:51.000000000 +0100 @@ -1,7 +1,7 @@ # # spec file for package gromacs # -# Copyright (c) 2012 SUSE LINUX Products GmbH, Nuernberg, Germany. +# Copyright (c) 2013 SUSE LINUX Products GmbH, Nuernberg, Germany. # # All modifications and additions to the file contributed by third parties # remain the property of their copyright owners, unless otherwise agreed @@ -15,21 +15,23 @@ # Please submit bugfixes or comments via http://bugs.opensuse.org/ # + Name: gromacs -Version: 4.5.5 -Release: 1 +Version: 4.6 +Release: 0 +%define srcversion 4.6 Summary: Molecular Dynamics Package -Url: http://www.gromacs.org License: GPL-2.0+ Group: Productivity/Scientific/Chemistry -Source0: gromacs-%{version}.tar.bz2 +Url: http://www.gromacs.org +Source0: gromacs-%{srcversion}.tar.bz2 BuildRequires: cmake +BuildRequires: fdupes BuildRequires: fftw3-devel BuildRequires: gcc-c++ -BuildRequires: libxml2-devel BuildRequires: libstdc++-devel +BuildRequires: libxml2-devel BuildRequires: xorg-x11-devel -BuildRequires: fdupes BuildRoot: %{_tmppath}/%{name}-%{version}-build %description @@ -45,10 +47,12 @@ %package devel -License: GPL-2.0+ Summary: Molecular dynamics package Group: Productivity/Scientific/Chemistry -Requires: %{name} = %{version} fftw3-devel glibc-devel xorg-x11-devel +Requires: %{name} = %{version} +Requires: fftw3-devel +Requires: glibc-devel +Requires: xorg-x11-devel %description devel GROMACS is a versatile and extremely well optimized package to perform @@ -62,7 +66,7 @@ GROMACS then can use assembly loops with SSE instructions. %prep -%setup -q +%setup -q -n %{name}-%{srcversion} %build %if 0%{?fedora} ++++++ gromacs-4.5.5.tar.bz2 -> gromacs-4.6.tar.bz2 ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-4.5.5.tar.bz2 /work/SRC/openSUSE:Factory/.gromacs.new/gromacs-4.6.tar.bz2 differ: char 11, line 1 -- To unsubscribe, e-mail: [email protected] For additional commands, e-mail: [email protected]
