[Wien] Problem in wien2k17 installation on remote server

[Gavin Abo]

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