[gmx-users] PME in CVS

[Andrey V. Golovin]

Hi Eric
New CVS works fine with mpi and PME, looks like acml libraries was 
involved some how.
Andrey

> Erik Lindahl wrote:
> 
>> Hi,
>>
>> The block_tx error has been fixed in both the head and 3.3 branch of  
>> CVS. We'll have a rc2 out as soon as the QM/MM stuff is tested, but  
>> in the meantime you can try compiling without MPI, or updating CVS to  
>> the latest version.
>>
>> Cheers,
>>
>> Erik
>>
>> On Sep 8, 2005, at 12:38 PM, Andrey V. Golovin wrote:
>>
>>> Hi Eric
>>> CVS version is 20050831
>>> I tried RLC 3.3 but  mpi run gives some error like Fatal error in  
>>> block.c ...
>>> sorry I can not give exact error message now, cluster frontend is  
>>> unreachable.
>>> Andrey
>>>
>>> Erik Lindahl wrote:
>>>
>>>> Hi Andrey,
>>>> For CVS errors we need to know the exact version. However, I'd   
>>>> recommend downloading the release candidate for 1.1 instead:
>>>> ftp://ftp.gromacs.org/pub/beta/gromacs-3-3_rc1.tar.gz
>>>> Cheers,
>>>> Erik
>>>> On Sep 8, 2005, at 12:13 PM, Andrey V. Golovin wrote:
>>>>
>>>>> Hi all.
>>>>> I faced to strange problem. Then I use CVS version all PME   
>>>>> simulation gives me a LINCS warnings and system blows up in few   
>>>>> steps. BUT if I change PME to Cut-off everything is runs ok...
>>>>> With 3.2.1 version everything is ok.
>>>>> May be I missed something
>>>>> Andrey
>>>>>
>>>>>
>>>>> -- 
>>>>> -----------------------------------------------------------------
>>>>> Andrey V. Golovin
>>>>> Ph.D,Professor assistant    tel: (095) 939-5305
>>>>> Bioengineering and
>>>>> Bioinformatics Department
>>>>> Moscow State University     fax: (095) 939-3181
>>>>> 119899 Moscow            E-mail: golovin at genebee.msu.su
>>>>> Russia                      web: http://rnp-group.genebee.msu.su
>>>>> -----------------------------------------------------------------
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>>>
>>>
>>> -- 
>>> -----------------------------------------------------------------
>>> Andrey V. Golovin
>>> Ph.D,Professor assistant    tel: (095) 939-5305
>>> Bioengineering and
>>> Bioinformatics Department
>>> Moscow State University     fax: (095) 939-3181
>>> 119899 Moscow            E-mail: golovin at genebee.msu.su
>>> Russia                      web: http://rnp-group.genebee.msu.su
>>> -----------------------------------------------------------------
>>> _______________________________________________
>>> gmx-users mailing list
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>>
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> 
> 


-- 
-----------------------------------------------------------------
Andrey V. Golovin
Ph.D,Professor assistant    tel: (095) 939-5305
Bioengineering and
Bioinformatics Department
Moscow State University     fax: (095) 939-3181
119899 Moscow            E-mail: golovin at genebee.msu.su
Russia                      web: http://rnp-group.genebee.msu.su
-----------------------------------------------------------------