[Wien] Problem in wien2k17 installation on remote server

[Indranil mal]

Thank you for your reply. As I am new in LINUX operating system I could not
follow you initially sorry for that. However I am using

Ubuntu 18.04.1 LTS
Memory 31.3 GiB
processor Intel® Core™ i7-7700 CPU @ 3.60GHz × 8
Graphics Intel® HD Graphics 630 (Kaby Lake GT2)
GNOME 3.28.2
OS type 64-bit
Disk 200.6 GB
Please inform me what are the information you need to analyze the errors. I
will try to provide you.

this time I have used all the recommended options for compiler and linker


***********************************************************************
 *                 Specify compiler and linker options                 *
 ***********************************************************************


 Recommended options for system linuxgfortran are:
      Compiler options:        -ffree-form -O2 -ffree-line-length-none
      Linker Flags:            $(FOPT) -L../SRC_lib
      Preprocessor flags:      '-DParallel'
      R_LIB (LAPACK+BLAS):     /opt/libopenblas /opt/liblapack -lpthread

 Current settings:
  O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
  L   Linker Flags:            $(FOPT)
  P   Preprocessor flags       '-DParallel'
  R   R_LIBS (LAPACK+BLAS):    /opt/libopenblas /opt/liblapack -lpthread
  X   LIBX options:            -DLIBXC -I/opt/etsf/include
      LIBXC-LIBS:              -L/opt/etsf/lib/ -lxcf03 -lxc

I have got the attached error while compiling.

Thanking you
Indranil






On Sat, Sep 1, 2018 at 4:28 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> As I previously said, ilp64 is wrong, you should use lp64.
>
> Also, with the given information, I doubt anybody can help you. What
> BLAS and lapack libraries are you using as I don't see which ones you
> are using in your R_LIBS?  What are the compile.msg errors after your
> BLAS and lapack settings are added to R_LIBS?
>
> Regarding Compiler options, I would use "-ffree-form -O2
> -ffree-line-length-none" (the ones seen as recommended).
>
> Regarding Linker Flags, if you are using WIEN2k's lapack, I would leave
> -L../SRC_lib and add -llapack_lapw to R_LIB like I did in [1].  If you
> are using an operating system or your own lapack, then I would remove
> -L../SRC_lib.
>
> Regarding Preprocessor flags, looks fine, leave as is.
>
> Regarding R_LIBS (LAPACK+BLAS), I would use "/opt/libopenblas
> /opt/liblapack -lpthread" (the ones seen as recommended). However, I
> would change "/opt/libopenblas" and "/opt/liblapack" depending on what
> BLAS and lapack you are using, respectively.  As I already mentioned, I
> use WIEN2k's -llapack_lapw for the lapack. For BLAS, I use OpenBLAS.  So
> I replace "/opt/libopenblas" with "-L/home/username/OpenBLAS-0.2.20
> -lopenblas" where my user name is ubuntu as you see at [1].  Thus at
> [1], the R_LIBS settings are:
>
> -L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas -llapack_lapw -lpthread
>
> Though, if you are using Intel mkl [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17339.html
> ], an operating system, or your own BLAS, you would have to adjust your
> settings appropriately.
>
> Regarding LIBX options and LIBXC-LIBS, looks fine as long as libxc is
> installed in the directory /opt/etsf (I usually install it in the home
> directory as seen in [1]).
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
>
>
> On 9/1/2018 9:45 AM, Indranil mal wrote:
> > I have used LG while configuring the system
> >
> > Could you please tell me what would be the compiler and linker
> > settings for my system. I have used  the following
> >
> >
> > Recommended options for system linuxgfortran are:
> >       Compiler options:        -ffree-form -O2 -ffree-line-length-none
> >       Linker Flags:            $(FOPT) -L../SRC_lib
> >       Preprocessor flags:      '-DParallel'
> >       R_LIB (LAPACK+BLAS):     /opt/libopenblas /opt/liblapack -lpthread
> >
> >  Current settings:
> >   O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
> > -fdefault-integer-8 -m64 -I${MKLROOT}/include
> >
> >   L   Linker Flags:           $(FOPT)
> >
> >   P   Preprocessor flags       '-DParallel'
> >
> >   R   R_LIBS (LAPACK+BLAS):    -Wl,--start-group
> > ${MKLROOT}/lib/intel64/libmkl_gf_ilp64.a
> > ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a
> > ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread
> > -lm -ldl
> >
> > X   LIBX options:            -DLIBXC -I/opt/etsf/include
> >       LIBXC-LIBS:              -L/opt/etsf/lib/ -lxcf03 -lxc
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