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

[Justin A. Lemkul]

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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