[gmx-developers] mdrun -multi -rerun

[Berk Hess]

Bert de Groot wrote:

>Hi,
>
>We noticed that ensemble-averaged trajectories generated with mdrun -multi
>can't seem to be re-ran with -rerun (at least not in 3.3.1 -- didn't check 3.3.2
>or cvs), the problem being that -rerun only reads one trajectory instead of
>multiple.
>
>A quick fix suggested by Oliver Lange is to replace line 317 of gmxlib/main.c
>that reads:
>
>if ((is_output(&fnm[i]) || fnm[i].ftp == efTPX) && fnm[i].ftp != efLOG) {
>
>
>by:
>
>if ((is_output(&fnm[i]) || fnm[i].ftp == efTPX ||
>strcmp(fnm[i].opt,"-rerun")==0) && fnm[i].ftp != efLOG) {
>
>
>
>cheers,
>
>Bert
>
>  
>
I now fixed that for 3.3.3 and CVS.

Thanks for reporting this,

Berk.