[gmx-developers] lincs and warnangle of 180

[Martin Höfling]

Hi all,

for some setups, i need to set the warning angle of lincs to 180 to prevent 
output of in my case "stupid" messages. This produces an empty list, but the 
warning is still displayed (and written to logfile ;-) ) infinitely during 
simulation. At least it doesn't stop, since the counter can't reach 10000.

I suggest to hardcode the following extra condition...:

--- gromacs-3.3.2.orig/src/mdlib/clincs.c
+++ gromacs-3.3.2/src/mdlib/clincs.c
@@ -680,7 +680,7 @@
     }

     if (warn > 0) {
-      if (bDumpOnError) {
+      if ((bDumpOnError) && (ir->LincsWarnAngle<180)) {
        cconerr(&p_max,&p_rms,&p_imax,xprime,pbc_null,
                lincsd->nc,lincsd->bla,lincsd->bllen);
        sprintf(buf,"\nStep %d, time %g (ps)  LINCS WARNING\n"

... to prevent warning messages if:

lincs_warnangle          = 180

in .mdp file.

What do you think of this?

Best 
	Martin