[gmx-users] tpr older version message

[Mark Abraham]

Jack Shultz wrote:
> If I preped the tpr using amber forcefields, could that be the reason?

No.

> The mdrun I am using does not have any force field libraries in its
> directory.

That's irrelevant. Only non-mdrun tools care about the contents of 
$GMXLIB or local force field files. The point of GROMPP is that it is 
the GROMacs Pre-Processor that does all such for mdrun.

When you get some advice, it's good politics to be seen to follow those 
up (or reject with reasons) before casting about wildly with other 
theories :-) You don't want the people giving free advice feeling like 
you're wasting their time!

Mark

> On Sat, Dec 26, 2009 at 11:57 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>> Jack Shultz wrote:
>>> I preped this ligand using acpypi followed by grompp
>>> grompp -f em.mdp -c ligand_GMX.gro -p ligand_GMX.top
>>> I tested this .tpr file on my server. WheI had another computer run it
>>> I get the following message. However we are using the same versions of
>>> gromacs.
>>>
>>> Back Off! I just backed up md.log to ./#md.log.2#
>>>
>>> -------------------------------------------------------
>>> Program mdrun, VERSION 4.0.5
>>> Source code file: tpxio.c, line: 1643
>>>
>>> Fatal error:
>>> Can not read file topol.tpr,
>>>             this file is from a Gromacs version which is older than 2.0
>>>             Make a new one with grompp or use a gro or pdb file, if
>>> possible
>>> -------------------------------------------------------
>> I'd say it's evident that if the file is not corrupted (use gmxcheck), the
>> GROMACS installations weren't the same (unmodified) version. Reproduce the
>> conditions and run grompp -h to inspect the version.
>>
>> Perhaps you are having a problem with a shared-library mismatch.
>>
>> If you have such an old version of GROMACS around, either uninstall it and
>> retire the sysadmin, or send the computer to a museum :-)
>>
>> Mark
>>
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> 
> 
>