[CP2K:300] Re: HSE functional

lmliu lml... at gmail.com
Fri Sep 28 13:22:34 CEST 2007


Hi,

Can anyone tell me how can I get 4-byte one? On the website of 95, i can not
find the binary 95 for 4-byte for the X86-64.

Or what parameter in the configure does I need to choose to compile g95? I
look through the mannual of G95, but I do not get it. Thanks a lot.

Limin

2007/9/28, Matthias Krack <matthia... at psi.ch>:
>
>
> Hi Limin,
>
> the error message seems to be clear. You are passing a 8-byte (Fortran)
> integer constant to a libint routine compiled with default 4-byte
> integers (g++). I guess you downloaded the g95 version with default 8-byte
> integers. If yes, I would suggest to download and use the g95 binary
> build for 4-byte default integers.
>
> AFAIK, the IBM compiler can also handle the C ISO BINDINGS, too, but I
> have never tried it.
>
> Matthias
>
> On Fri, 28 Sep 2007, lml... at gmail.com wrote:
>
> >
> > Hi,
> >  I download the new g95,  the system is the Linux-X86-64 operton
> > machine, infiniband, . Libinit-1.1.2 is installed. I try to compile
> > the hybrid part (the normal cp2k is ok), it always appear this error
> > for the libinit_interface.f90. . How can I solve this?
> >
> > ...........................
> > x86_64-unknown-linux-gnu-g95  -c -cpp -O3 -ffast-math
> > cp_control_types.f90
> > x86_64-unknown-linux-gnu-g95  -c -cpp -O3 -ffast-math
> > semi_empirical_parameters.f90
> > x86_64-unknown-linux-gnu-g95  -c -cpp -O3 -ffast-math  input_cp2k.f90
> > x86_64-unknown-linux-gnu-g95  -c -cpp -O3 -ffast-math
> > libint_interface.f90
> >
> > x86_64-unknown-linux-gnu-g95  -c -cpp -O3 -ffast-math
> > libint_interface.f90
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:422
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:450
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:478
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:506
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:534
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:562
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:590
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:618
> >
> >          pc_result = pbuild(lib,1)
> >                                 1
> > Error: Type mismatch in parameter 'np' at (1).  Passing INTEGER(8) to
> > INTEGER(4)
> > make[1]: *** [libint_interface.o] Error 1
> > make[1]: *** Waiting for unfinished jobs....
> > make[1]: Leaving directory `/clhome/limin/code/cp2k/obj/g95/sopt-
> > libint'
> > make: *** [build] Error 2
> >  0:00.87 [150.5%] used.
> >
> >
> > By the way,  is it possible to use any other compiler except g95 for
> > hybrid part?
> > Any suggestions are welcome!
> >
> > Limin
> >
> >
> > >
> >
>
> >
>
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