;>
>> Yes it is. Now everything is fine with openmpi instead of mvapich2.
>>
>> dawei
>>
>> On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham
>> wrote:
>> >
>> >
>> > - Original Message -
>> > From: Da-Wei Li
>> >
> >
> > - Original Message -
> > From: Da-Wei Li
> > Date: Wednesday, August 11, 2010 6:23
> > Subject: Re: [gmx-users] New beta release: 4.5-beta3
> > To: Discussion list for GROMACS users
> >
> >> Hi,all
> >>
> >> Unfortunat
Yes it is. Now everything is fine with openmpi instead of mvapich2.
dawei
On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham wrote:
>
>
> - Original Message -
> From: Da-Wei Li
> Date: Wednesday, August 11, 2010 6:23
> Subject: Re: [gmx-users] New beta release: 4.5-beta
On Wed, 11 Aug 2010 15:19:06 +0200
Rossen Apostolov wrote:
> Hi,
> > > I can't compile using CMake - I get undefined references to GSL
> > > functions when compiling do_dssp. -lgsl seems to be missing from
> > > the linker line.
> > >
> GSL libraries support has been removed from the CMake syst
Hi,
> I can't compile using CMake - I get undefined references to GSL
> functions when compiling do_dssp. -lgsl seems to be missing from the
> linker line.
>
GSL libraries support has been removed from the CMake system, you can
use autoconf for now. The GSL and Gromacs licenses are not compatib
- Original Message -
From: Jussi Lehtola
Date: Wednesday, August 11, 2010 21:04
Subject: Re: [gmx-users] New beta release: 4.5-beta3
To: gmx-users@gromacs.org
> On Tue, 10 Aug 2010 21:24:50 +0200
> Rossen Apostolov wrote:
>
> >
> > New beta release of gro
On Tue, 10 Aug 2010 21:24:50 +0200
Rossen Apostolov wrote:
>
> New beta release of gromacs is available for testing:
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz.
>
> Many bugs have been fixed in this release, mainly double precision
> support with icc compilers, SSE2. Have a
- Original Message -
From: Da-Wei Li
Date: Wednesday, August 11, 2010 6:23
Subject: Re: [gmx-users] New beta release: 4.5-beta3
To: Discussion list for GROMACS users
> Hi,all
>
> Unfortunately, it still crash. Here it is the output of mdrun. Both
> Gromacs-4.0.7 and
Hi,all
Unfortunately, it still crash. Here it is the output of mdrun. Both
Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use
mvapich2 and intel compiler.
***
Getting Loaded...
Reading file em.tpr, VERSION 4.5-beta3 (single precision)
Loaded with Money
New beta release of gromacs is available for testing:
ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz.
Many bugs have been fixed in this release, mainly double precision
support with icc compilers, SSE2. Have a look at the release note on the
website for more details. There are st
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