AMBER Archive (2008)

Subject: Re: AMBER: Amber10:Compiling with gcc 2.4.1

From: David A. Case (case_at_scripps.edu)
Date: Thu May 15 2008 - 22:42:31 CDT

On Thu, May 15, 2008, yongleli wrote:
>
> I have compiled Amber10 on Linux OpenSuSE 10.3 system with gcc 2.4.1, and
> failed to finish the compilation of amber-tools.

Do you mean gcc 4.2.1?

>
> In the gcc 2.4.1 suite, the fortran compiler 'g77' is changed to
> 'gfortran',

This is not correct. gfortran is a different compiler than g77. We have the
most experience with g77, and that is recommended. However, it appears that
gfortran can also work, with the flags "-O1 -fno-automatic". But be sure to
check your results carefully if you decide to go this route.

>
> I changed g77 to gfortran in configure_at, After typed
> 'make -f Makefile_at', the report of compiling of amber-tools
> like this:
>
> wrttxt.f:(.text+0x3c1): undefined reference to `e_wsfe'
> collect2: ld returned 1 exit status
> make[1]: *** [mopac] Error 1
> make[1]: Leaving directory `/home/yongle/amber10/src/mopac6/src'

mopac is a pure fortran program, and I don't really undestand this error. If
you know the compiler works for other programs, it may be that mopac6 is not
in fact compatible will all versions of gfortran. (You might want to report
the results of "gfortran --version").

>
> The compilation terminated when compiling tool 'mopac6'.
> And it seems that all the compilations of the tools after that such as
> 'tleap' are terminated too.

This is correct: you need to either skip the compilation of mopac, or make it
work. Note that configuration script automatically does this when g77 is not
found, but you changed that behavior by editing the configure_at script.

...hope this helps...dac

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