[gmx-users] trjconv_d errors

[Mark Abraham]

On Wed, Apr 8, 2015 at 7:50 AM, lloyd riggs <lloyd.riggs at gmx.ch> wrote:

> Thats what I thought.
>

About what? You've top-posted a reply to an email that had three different
topics... there's nobody here paid to read minds ;-)

I recieved no response, but can jimmy rigg the entire thing to be processed
> on 4.6.7 from a 5.0.1 run, however it looses the temperature?
>

Again wildly unlikely, because no trajectory file stores the temperature,
but since you won't describe what you're doing, you're likely to keep
having to solve your problems on your own :-)

Mark

Sincerely,
>
> STephan L. Watkins, PhD
>
> *Gesendet:* Montag, 06. April 2015 um 02:51 Uhr
> *Von:* "lloyd riggs" <lloyd.riggs at gmx.ch>
> *An:* gmx-users at gromacs.org
> *Betreff:* Re: [gmx-users] trjconv_d errors
>
> Dear All,
>
> I recentlly installed gromacs 5.0.1 and a few months later 5.0.4 (hoping
> there was adifference) as I am using terra grid with a 5.0.1 install.
>
> Now, I noticed 2 things, trjconv_d no matter what I do can not read or
> convert the .trr file, even with simple -f in.trr -o out.trr or .xtc
> files.  I was simply interested mostly as my secound problem is, if I
> include anything other than the standard energy groups of protein
> non_protein (say x y z), the performance goes from 20 ns a day for my
> system, to 10 ns a day.  Thus I was going to rerun everything after the
> grid usage with -rerun and a changed energy group list just to make my life
> easier.
>
> I checked all of this with 4.5.6, 4.6.7 versions and the trjconv_d -f
> in.trr -o out.trr or out.xtc works fine.  It will even process a standard
> 5.0.1 in.trr file, however if I then try any type of rerun (as expected) I
> get a version error.
>
> Is this a) a bug and b) a if so or not, does someone have a work around?
>
> I have also tried gmx_d trjconv, and I searched the mail archives, and the
> only thing anyone mentioned was a 64 bit, vs a 32 bit Linux install delema,
> stating if the files were larger than a few gigs, there was a memory
> error.  I origionally thought this the error, however decided to run test
> first with small 100MB-2 G runs to test it, and this was not the problem.
>
> Sincerely,
>
> Stephan L. Watkins, PhD
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