AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA problem

From: Xin Hu (hux_at_mail.rockefeller.edu)
Date: Wed Apr 13 2005 - 10:28:17 CDT

> Hi!
>
> it depends on the the fortran compiler you are using.
> You only have to modify the config.h file with the specific fortran
> compiler flag to compile in double_precision mode. You should read your
> fortran compiler manual.
> If you are using pgf90 the flag is "-pc 64"
>
> There is an example,
>
>
> #------------------------------------------------------------------------------
> # Fortran preprocessing and compiler.
> # FPPFLAGS holds the main Fortran options, such as whether MPI is used.
> #------------------------------------------------------------------------------
> FPPFLAGS= -P -I$(AMBER_SRC)/include $(AMBERBUILDFLAGS)
> FPP= cpp -traditional $(FPPFLAGS)
> FC= pgf90
> FFLAGS= -O4 -pc 64 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> FOPTFLAGS= -pc 64 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> FPP_PREFIX= _
> FREEFORMAT_FLAG= -Mfree
>
>
> i hope this helps you.
>

Hi Nelson,
Thank you very much for your help.
I re-compiled the Amber (serial) as you suggested using double-precision. I
used the fortran compiler pgf90, and modified the config.h file (attached).
The compilation seems OK, "nmode" was updated, and I run the MM_PBSA again.
But the problems still exist, stuck on the "calculation entropy".

Any suggestions are great appreciated!

Xin


  • application/octet-stream attachment: config.h

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