[gmx-users] Suppress writing step*.pdb files

[Tsjerk Wassenaar]

Thanks guys! I see I'm using an outdated manual...

Tsjerk

On Wed, Nov 30, 2011 at 1:28 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Mark Abraham wrote:
>>
>> On 30/11/2011 9:56 PM, Tsjerk Wassenaar wrote:
>>>
>>> Hey :)
>>>
>>> I think I recall there was a way to suppress writing step*.pdb files,
>>> but I couldn't find it. Anyone know from the top of his/her head?
>>> Otherwise I'll go and check the source...
>>> Oh, trust me... I know what I'm doing ;) Even though it's insane... :D
>>>
>>
>>  From src/mdlib/constr.c:
>>
>>    constr->maxwarn = 999;
>>    env = getenv("GMX_MAXCONSTRWARN");
>>    if (env)
>>    {
>>        constr->maxwarn = 0;
>>        sscanf(env,"%d",&constr->maxwarn);
>>        if (fplog)
>>        {
>>            fprintf(fplog,
>>                    "Setting the maximum number of constraint warnings to
>> %d\n",
>>                    constr->maxwarn);
>>        }
>>        if (MASTER(cr))
>>        {
>>            fprintf(stderr,
>>                    "Setting the maximum number of constraint warnings to
>> %d\n",
>>                    constr->maxwarn);
>>        }
>>    }
>>    if (constr->maxwarn < 0 && fplog)
>>    {
>>        fprintf(fplog,"maxwarn < 0, will not stop on constraint errors\n");
>>    }
>>
>
> According to manual Appendix A.4, the GMX_SUPPRESS_DUMP variable should also
> work here.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands