AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA problem

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Tue Apr 12 2005 - 16:15:00 CDT

Em Tue, 12 Apr 2005 15:36:07 -0400
  "Xin Hu" <hux_at_mail.rockefeller.edu> escreveu:
>> Did you compile nmode with double_precision?
>> maybe its the solution for your problem.
>> I have got the same problem some time ago.
>>
>> Cheers
>>
>> Nelson Fonseca
>
>
> Hi Nelson,
> Could you please let me know how to do the compilation
>of nmode with souble_precision? What should I modify
>before compile?
>
> Thanks for your help.
>
> Xin
>
> ---
>
>
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Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

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.

Cheers,

Nelson Fonseca
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