AMBER Archive (2002)

Subject: SETVEL, incorrect number of arguments?

From: Giovanni Fossati (gfossati_at_rice.edu)
Date: Mon Sep 16 2002 - 17:43:30 CDT

                                              Monday September 16, 2002
Dear Amber users and developers,
while compiling on IBM-AIX, I have just noticed a possible error in
sander_classic/sander.f (amber6). There are two calls to SETVEL, and the
second calls it with one too many argument.
These are the definition and the calls.

dynlib.f
      SUBROUTINE SETVEL(NRP,NR,NTU,NTX,X,V,F,WINV,
     + TEMPI,HEAT,DT,INIT,IG,iscale,scalm)

sander.f
         CALL SETVEL( NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20),
     + TEMPI,HEAT,DT,INIT,IG,iscale,scalm)

     * CALL SETVEL(NPM,NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20),
     * TEMPI,HEAT,DT,INIT,IG,iscale,scalm)

The second call is at the point where the code says:

C
C Assign a new set of random velocities for the new coordinate set if
C we're doing MD (IMIN=0).
C

and it is preceded by: IF (IMIN.EQ.0)

Is that call an "error"? (it seems so to me).
How bad is it?

Thank you very much.
All the best,

                 Giovanni