[gmx-users] Reading XTC files from fortran90

[Bert de Groot]

On Sat, 29 Sep 2007, Jones de Andrade wrote:

> Hi Bert.
>
> Thank you for the prompt answer.
>
> Just did as instructed, but got the following:
>
> CruNumMac src/own/B/9/xtc 286% ifort xtciof.f90 test_xtc.f90
> -L/home/johannes/src/own/B/9/xtc/xtc/ -lxrdf -lg2c
> IPO link: can not find -lxrdf


well, apparently the path you specify with -L does not contain a
libxdrf.a

the way you called it the compiler expects it to be located here:
/home/johannes/src/own/B/9/xtc/xtc/libxdrf.a

also, IIRC, the xtcio stuff is already linked into the libxdrf.a, so no
need to include it again.


> ifort: error: problem during multi-file optimization compilation (code 1)
>
> Looks better, in the sense that the number of error messages was reduced.
> But still doesn't accept to link to the xrdf library.
>
> Tried that with and without re-make of the library (strange fact that the
> SGI arch is to be used in linux) and also tried to say -llibxrdf instead of
> -lxrdf. Nothing worked.
>
> Have you or someone come across such an error before? Any clue of what can
> possibly be going wrong?
>
> Thanks a lot in advance...
>
> Sincerally yours,
>
> Jones
>
> On 9/29/07, Bert de Groot <bgroot at gwdg.de> wrote:
> >
> > Hi,
> >
> > try:
> >
> > download
> > http://www.mpibpc.gwdg.de/groups/de_groot/xtc.tar.gz
> >
> > (and optionally issue a 'make' in the xtc directory after unpacking)
> >
> > in the linking stage, use something like
> >
> > ifort -blabla -lxdrf -L/wherever/xtc -lg2c
> >
> > your smalll test code looks OK apart from the fact that I don't know what
> > happens if you read&write from the same file.
> >
> > Bert
> >
>


Bert



________________________________________________
Bert de Groot, PhD

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

http://www.mpibpc.gwdg.de/groups/de_groot