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@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
<gs...@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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