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.
On 8/23/2018 1:56 AM, Lawal Mohammed wrote:
Thank you very much.
Errors in SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are similar:
fft_modules.F(174): error #5102: Cannot open include file 'fftw3.f03'
include 'fftw3.f03'
.
.
I attached compile.msg file for checking.
It seems similar issue was reported in the list here.
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html]
But, it is for wien2k13.1, should I use the same suggestion for
wien2k17.1?
And my case is fftw3.f03 not fftw3-mpi.f03
Thanks for your time once again.
*//*
/Kind regards/
*//*
*/Lawal /*
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