[Wien] Problem in wien2k17 installation on remote server

[Gavin Abo]

Where did you install the fftw3 libraries?

Since mpi calculations need a cluster, sometimes the fftw3 libraries 
(and other WIEN2k dependencies) were already installed by the cluster 
admin (helpdesk) or a request was sent for fftw3 libraries to the 
helpdesk for the cluster and the IT department installed it.  Then, the 
location to the fftw3 library files that was provided by the helpdesk 
was used.

If you happen to need to install fftw3 yourself, the [1] uses the 
--prefix in the ./configure command to tell it to install in 
/opt/fftw3.  Others prefer to use a different install location such as 
in [2].

I, however, use

--prefix=/home/username/fftw3/

so that it matches my fftw3 siteconfig settings seen in my previous post 
below (where username I usually have to replace with the user name used 
to login to the cluster).

Though, alternatively, you can change the siteconfig fftw3 settings to 
match the --prefix location that you used.

Also, check the location where the fftw3 library files are installed.  
Do the fftw3 library files (libfftw3.a and libfftw3_mpi.a corresponding 
to -lfftw3 and -lfftw3_mpi, respectively) exist and have non-zero file 
sizes?  If not, fftw3 might not have compiled without errors.

For example, libfftw3.a exists with a file size of 1619484 and 
libfftw3_mpi.a has a file size of 157960 on one of my computers (note: 
those file sizes may be different on your cluster):

username at computername:~/Desktop$ ls -l /home/username/fftw3/lib
total 1752
-rw-r--r-- 1 username username 1619484 Aug 25 06:58 libfftw3.a
-rwxr-xr-x 1 username username     893 Aug 25 06:58 libfftw3.la
-rw-r--r-- 1 username username 157960 Aug 25 06:58 libfftw3_mpi.a
-rwxr-xr-x 1 username username     939 Aug 25 06:58 libfftw3_mpi.la
drwxrwxr-x 2 username username    4096 Aug 25 06:58 pkgconfig

[1] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03405.html

On 8/25/2018 1:34 AM, Lawal Mohammed wrote:
> Dear Gavin,
>
> I have tried WIEN2k 18.2, but got may be similar issues in lapw0 and 
> lapw2 parallel compilation. This time around the errors in both 
> SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are:
>
> ld: cannot find -lfftw3_mpi
> ld: cannot find -lfftw3
>
> Please how to resolve this problem.
>
> Thanks for your time.
>
> Regards
>
> */Lawal
> /*
>
>
>
> On Thursday, August 23, 2018, 8:18:34 PM GMT+8, Gavin Abo 
> <gsabo at crimson.ua.edu> wrote:
>
>
> In WIEN2k 18.2, I have in siteconfig:
>
>    Libraries:
>
>      F  FFTW options:             -DFFTW3 -I/home/username/fftw3/include
>          FFTW-LIBS:                   -L/home/username/fftw3/lib -lfftw3
>          FFTW-PLIBS:                 -lfftw3_mpi
>
> In my SRC_lapw0/compile.msg, I see:
>
> -DFFTW3 -I/home/username/fftw3/include
>
> In the /home/username/fftw3/include directory my system, I have the 
> file fftw3.f03.
>
> In your SRC_lapw0/compile.msg, I see:
>
> -I/BIGDATA1/app/intelcompiler/14.0.2/composer_xe_2013_sp1.2.144/mkl/include 
> -DFFTW3 -I/usr/lib64/include
>
> Maybe the /usr/lib64/include directory does not have file fftw3.f03.  
> For serial complication, it should be possible to use the operating 
> system fftw3 library installed with package manager.  However, I don't 
> think it provided the fftw3 mpi library file (libfftw_mpi.a) such that 
> parallel compilation would not work with it.  The fftw3 library can be 
> download [ http://www.fftw.org/download.html ] and installed [Refer to 
> "Install the library fftw3" at 
> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html 
> ].
>
> Also, I cannot remember for sure, but their may have been some 
> siteconfig issues with fftw when parallel compiling in 17.1.  Those 
> problems should however be fixed in WIEN2k 18.2.
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