[gmx-users] Energy minimization problem with Double precision and mpi

[David van der Spoel]

Josiah Zayner wrote:
> 
>> -----Original Message-----
>> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
>> On Behalf Of David van der Spoel
>> Sent: Sunday, June 24, 2007 4:18 AM
>> To: Discussion list for GROMACS users
>> Subject: Re: [gmx-users] Energy minimization problem with Double precision
>> andmpi
>>
>> Josiah Zayner wrote:
>>> -----Original Message-----
>>> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
>> bounces at gromacs.org]
>>> On Behalf Of David van der Spoel
>>> Sent: Saturday, June 23, 2007 4:36 PM
>>> To: Discussion list for GROMACS users
>>> Subject: Re: [gmx-users] Energy minimization problem with Double
>> precision
>>> andmpi
>>>
>>> Josiah Zayner wrote:
>>>> I managed to install mdrun_d from CVS and the problem is fixed....
>>>
>>>>> you didn't say which cvs solved your problem. was it the
>>>>> release_3_3_patches branch?
>>> Mdrun_d says version: 3.3.99_development_20070413
>>> It was the main branch.
>>>
>> OK,
>>
>> this branch is not yet quite stable, we are still testing things there.
>> It would be good to know whether the  release_3_3_patches branch also
>> solves your problem.
> 
> Installing the release-3-3-patches branch also solves the problem. I only
> tested it on two nodes ie. -np 2 but I assume it would also work for more.
> 
>
Thanks, that is good to hear. It could be due to parallel minimization, 
but if it is fixed in CVS I won't investigate it further.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++