[Pw_forum] espresso compilation error IBM SP4 arch
aaron at nemo.physics.ncsu.edu
aaron at nemo.physics.ncsu.edu
Sun Oct 3 22:55:56 CEST 2004
Thanks to all for clearing that up. In fact I was using a make.sys circa
pw.1.2 and the below mentioned configure strategy. I had no trouble for
each consecutive release until now. I guess you could say I got a little
spoiled. Also I'm finding the espresso to be much faster for the neb
calculations.
Thanks again,
Aaron
On Sun, 3 Oct 2004, Eyvaz Isaev wrote:
> Hi,
>
> In addition to Axel's comment. The best solution was
> proposed by Kostya Kudin:
> add -I$(OSHOME)/include to CPPFLAGS.
> On some IBM machines where new "configure" does not
> work, configuring a make.sys in old manner and then
> adding aforemwntioned keyword works well.
>
> Bests,
> Eyvaz.
>
> --- Axel Kohlmeyer
> <axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
>
> >
> > On Sat, 2 Oct 2004 aaron at nemo.physics.ncsu.edu
> > wrote:
> >
> > A> Hi All, Carlo,
> > A>
> > A> Thanks very much for the help. I was able to
> > move past that point with
> > A> your file parser.f90. Now I'm stuck again, but I
> > really want the
> > A> functionality I read about.
> > A>
> > A> Here's the error:
> > A>
> > A> > >
> >
> ***********************************************************
> > A> > >
> >
> ***********************************************************
> > A>
> > A> cc
> > -Wp,-D__AIX,-D__PARA,-D__MPI,-DHAS_ZHEGVX -O2 -c
> > c_mkdir.c
> > A> "c_mkdir.c", line 17.10: 1506-296 (S) #include
> > file "c_defs.h" not found.
> > A> make: 1254-004 The error code from the last
> > command is 1.
> > A>
> > A>
> > A> Stop.
> > A> make: 1254-004 The error code from the last
> > command is 2.
> > A>
> > A>
> > A> Stop.
> > A>
> > A> > >
> >
> ***********************************************************
> > A> > >
> >
> ***********************************************************
> > A>
> > A> Usually I would expect the c-compiler to find
> > these ~.h files on its own.
> >
> > aaron,
> >
> > this is only true for (some of) the system headers.
> > c_defs.h is part of
> > the espresso package, and thus you have to make
> > sure, that a) the IFLAGS
> > definition contains -I../include and b) definition
> > of CCFLAGS contains
> > $(IFLAGS) so that the preprocessor knows how to find
> > that file.
> >
> > regards,
> > axel.
> >
> > A>
> > A> I can really make use of the functionality to
> > specify intermediate images
> > A> in the NEB.
> > A>
> > A> Thanks
> > A>
> > A> Aaron
> > A>
> > A> On
> > A> Fri, 1 Oct 2004, carlo sbraccia wrote:
> > A>
> > A> > Dear Aaron,
> > A> > with some version of the AIX compiler, some
> > combination of flags lead to
> > A> > variables being defined as static, hence giving
> > a conflict with PURE
> > A> > function. To solve the problem (or compiler
> > bug) we must force the
> > A> > variable to be AUTOMATIC. Try with the attached
> > routine.
> > A> > carlo
> > A> >
> > A> > On Fri, 2004-10-01 at 00:02,
> > aaron at nemo.physics.ncsu.edu wrote:
> > A> > > Hi,
> > A> > >
> > A> > > I'm very excited to try the new release.
> > A> > > However I've run into a small compilation
> > error as follows:
> > A> > >
> > A> > >
> >
> ***********************************************************
> > A> > > mpxlf -qalias=noaryovrlp -I../include
> > -O3 -qstrict -qarch=auto
> > A> > > -qtune=auto -qsuffix=cpp=f90 -qdpc -Q
> > -qalias=nointptr -qfree=f90
> > A> > > -I/tmp/work/amgeorge/pw2.1/install
> > A> > > -WF,-D__AIX,-D__PARA,-D__MPI,-DHAS_ZHEGVX
> > A> > > -I/tmp/work/amgeorge/pw2.1/Modules
> > -I/tmp/work/amgeorge/pw2.1/PW
> > A> > > -I/tmp/work/amgeorge/pw2.1/PH -c parser.f90
> > A> > > "parser.f90", 1514-286 (S) The variable, j,
> > has the SAVE or STATIC
> > A> > > attribute. A variable declared in a pure
> > subprogram must not have the
> > A> > > SAVE or STATIC attribute. You may have
> > specified the SAVE option
> > A> > > explicitly or by default.
> > A> > > "parser.f90", 1514-286 (S) The variable,
> > sep2, has the SAVE or STATIC
> > A> > > attribute. A variable declared in a pure
> > subprogram must not have the
> > A> > > SAVE or STATIC attribute. You may have
> > specified the SAVE option
> > A> > > explicitly or by default.
> > A> > > "parser.f90", 1514-286 (S) The variable,
> > sep1, has the SAVE or STATIC
> > A> > > attribute. A variable declared in a pure
> > subprogram must not have the
> > A> > > SAVE or STATIC attribute. You may have
> > specified the SAVE option
> > A> > > explicitly or by default.
> > A> > > ** parser === End of Compilation 1 ===
> > A> > >
> >
> ***********************************************************
> > A> > >
> >
> ***********************************************************
> > A> > >
> > A> > > Please advise.
> > A> > >
> > A> > > Thanks in advance,
> > A> > >
> > A> > > Aaron
> > A> > >
> > A> > >
> > A> > >
> > A> > >
> > A> > >
> > _______________________________________________
> > A> > > Pw_forum mailing list
> > A> > > Pw_forum at pwscf.org
> > A> > >
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > A> >
> > A>
> > A> _______________________________________________
> > A> Pw_forum mailing list
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> > A>
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > A>
> > A>
> >
> > --
> >
> >
> >
> =======================================================================
> > Dr. Axel Kohlmeyer e-mail:
> > axel.kohlmeyer at rub.de
> > Lehrstuhl fuer Theoretische Chemie Phone:
> > ++49 (0)234/32-26673
> > Ruhr-Universitaet Bochum - NC 03/53 Fax:
> > ++49 (0)234/32-14045
> > D-44780 Bochum
> >
> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> >
> =======================================================================
> >
> >
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