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
Received on Mon Sep 16 2002 - 15:43:30 PDT
