[gmx-developers] Fwd: fixed "3.3.3"?
dmobley at gmail.com
Tue Jul 28 15:53:11 CEST 2009
> Why don't you use your own version? It is often that we do this!
> 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
> 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
> 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".
> On Jul 27, 2009, at 11:32 PM, David Mobley wrote:
>> 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
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
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