AMBER Archive (2004)

Subject: Re: AMBER: Amber8 on Digital UNIX

From: Guillermo Mulliert Carlín (Guillermo.Mulliert_at_lcm3b.uhp-nancy.fr)
Date: Wed Jul 07 2004 - 04:41:53 CDT

On Mon, 5 Jul 2004, David A. Case wrote:

|> On Mon, Jul 05, 2004, Guillermo Mulliert Carlín wrote:
|>
|> > I just received Amber 8. I try to compile it in an Digital UNIX V4.0F.
|> >
|> > f90: Error: _mdread.f, line 1518: This NAMELIST object is invalid. [TRESCNT]
|> > namelist /cnstph/ stateinf, resstate, protcnt, chrgdat, statene,trescnt,resname
|>
|> What a weird error....I don't see anything special about "trescnt" at all.
|>
|> You could try removing that variable from the namelist statement to see
|> what happens. That might let you do everything except constant pH
|> simulations.
|>
|> You could ask your vendor if they can provide more information. Try to find
|> out more about what it means for a namelist object to be "invalid".
|> Which version of the compiler are you using?
|>
|> ...regards...dac
|>

        I have DIGITAL Fortran 90 V5.2-705.

        I change the decalration of trescnt in mdread.f and constantph.f (in
src/pbsa and src/sander) to

        integer trescnt

and added -ldb in src/leap/src/leap/Makefile at XALEAP_LIB and now I can
compile the package. All test passed, some with small rounding differences.

                                        Have fun

                                        Guilermo Mulliert

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