AMBER Archive (2007)

Subject: Re: AMBER: Strange behavior on g95 compile.

From: Seth Hayik (hayik_at_ufl.edu)
Date: Wed Feb 07 2007 - 10:31:50 CST

Hi,
  This is from some old code in DivCon that seems to only appear
sometimes and only when using g95. This code is being removed
from the AMBER tree because it should never be used but causes
compilation errors. The fix you have should work fine, I don't
know about a solution to fix this for everyone, maybe someone else
can comment. As for the strange sander behaviour, I don't think
that's related to this code because this function shouldn't be
called unless you're using QM/MM, with DivCon, with monte carlo
keywords turned on(which is what's being removed).

  Seth

On Wed Feb 07 11:00:23 EST 2007, Martin Stennett
<martin.stennett_at_postgrad.manchester.ac.uk> wrote:

> I have a fully working version of amber compiled on another
> machine in my department. I copied the source code accross to
> this machine, where I have to use a different compiler.
> on compiling a serial version of sander I get an error:
>
> g95 -c -O3 -fno-second-underscore -ffree-form -I../../sander -o
> ../obj/random.o ../obj/random.f
> In file ../obj/random.f:11
>
> FUNCTION xrandom(idum)
> 1
> Warning (139): Value of function 'xrandom' at (1) is never set
> In file ../obj/random.f:22
>
> FUNCTION irandom(idum,imax)
> 1
> Warning (139): Value of function 'irandom' at (1) is never set
> In file ../obj/random.f:11
>
> FUNCTION xrandom(idum)
> 1
> In file ../obj/random.f:47
>
> sum = sum + xrandom(idum)
> 2
> Error: FUNCTION 'xrandom' is of type REAL(4) at (1) and type
> REAL(8) at (2)
> make[2]: *** [../obj/random.o] Error 1
>
> I was able to prevent this error message appearing and complete
> the compilation of sander by changing line 13 in
> $AMBERHOME/src/dcqtp/src/util/random.F90 to read:
> implicit double precision(a-h, o-z)
> where before no code was included in the function xrandom(idum).
>
> Once sander has been made in this way when I run it it behaves
> very very oddly, for intance when simulating a box of just 375
> TIP3P water molecules at 273 K it's first action is to drop the
> temperature of the simulation to ~60K and continue at that
> temperature.
>
> Can anyone point me towards a fix for this?
>
> Regards,
> Martin Stennett.
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