[gmx-developers] Fwd: fixed "3.3.3"?

[David Mobley]

Xavier,
>
> Why don't you use your own version? It is often that we do this!  
> Changes
> do not make it always into the "official" version and especially if  
> they are
> in development.
>
Right, the supercomputing folks are reluctant to do a system-wide  
install of an unofficial release, especially when the patch isn't even  
"official".

> You can also install your own modified version on a super-computer! If
> there are special compilation issues, you can ask the administrator to
> provide the script they used to install the "official" version. I've  
> done this
> a few times, they were always happy to help.
>
Right, I've installed in my own directory. The problem is just that  
(a) a bunch of people outside my own group will be using it, so either  
I need them all to use my copy or I need a system-wide install, and  
(b) disk quotas are very restrictive on home directories at this  
facility so I'm using most of my quota just for locally installed  
software!

> For publication you can state that you use the gmx-3.3.X version where
> this and that have been implemented. It should not be a problem.
>
That's what I've done in the past. THe problem here is just that I'm  
having trouble getting them to do a systemwide install of what they  
call my "customized version".

Thanks.


> XAvier.
>
> On Jul 27, 2009, at 11:32 PM, David Mobley wrote:
>
>> All,
>>
>> Is there any chance of getting an "official" patch released for  
>> 3.3.3 that fixes the mdrun bug I have pointed out in the past, or  
>> perhaps an official, super-minor point release? I can provide the  
>> patch -- I'd just like it posted somewhere official.
>>
>> The reason for this is that I'm trying to get some supercomputing  
>> folks to install the software system-wide, and they are reluctant  
>> to do it for my own "custom code" but I can probably get them to do  
>> it if it's an "official" patch.
>>
>> I realize the developers are probably less than enthusiastic about  
>> doing anything further with 3.3.x. But I've got some free energy  
>> projects going in my own group and with some others that use tools  
>> that work only with 3.3.x, not 4.0.x. Additionally, we are  
>> reluctant to switch to 4.0.x without doing a lot of testing of the  
>> free energy components (which is yet another reason why we need a  
>> patched 3.3.x to compare to), given the number of times we were  
>> burned by free energy bugs in 3.3.x.
>>
>> Thanks for your help.
>>
>> David Mobley, Ph.D.
>> Assistant Professor of Chemistry
>> University of New Orleans
>> New Orleans, LA 70148
>> dlmobley at uno.edu
>> Office 504-280-6445
>> Fax 504-280-6860
>>>
>>>
>>>
>>>
>>>
>>
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