Apparently, that FFTPACK error in your message below is an intended
feature for WIEN2k 21.1. It seems to be because FFTPACK support was
removed. Since on the WIEN2k updates page [1], there is the following:
*all codes SRC_*/** have changed cmplx(a,b) to dcmplx(a,b), conjg to
dconjg and in general gfortran (version 10) compatibility has been
enforced. In addition, *we have dropped **FFTPACK* and FFTW2 *support
and require now FFTW3 also for the sequential code.*
Thus, the solution should be to install and link with a FFTW3 library.
One option might be to link against the operating system FFTW3 library
For example in Ubuntu the library is provided by the operating system
development packages [2]:
libfftw3-dev (for serial)
libfftw3-mpi-dev (for mpi parallel)
However, these GNU compiled (e.g., gcc, gfrotran) library files might
not always play nicely with the Intel compilers (e.g., icc, ifort).
Another option, better for the Intel compiler, would be to get the FFTW3
package (fftw-3.3.10.tar.gz) [3] and install it [4,5].
[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21493.html
[3] http://www.fftw.org/download.html
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07220.html
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
On 2/7/2022 1:19 PM, Igor I Mazin wrote:
my installations bombs with messages such as
--
make: Circular modules.o <- modules.o dependency dropped.
make: Circular fft_modules.o <- modules.o dependency dropped.
make: Circular fft_modules.o <- fft_modules.o dependency dropped.
ifort -c -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
-I/data/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include
-qopenmp 3ddens.F
3ddens.F(20): error #7002: Error in opening the compiled module file.
Check INCLUDE paths. [*FFTPACK*]
use fftpack
--
or
--
fft_modules.F(165): error #5102: Cannot open include file 'fftw3.f03'
include 'fftw3.f03'
fft_modules.F(188): error #6404: This name does not have a type, and
must have an explicit type. [FFTW_FORWARD]
FFTW_FORWARD, FFTW_ESTIMATE)
--
etc
Any idea how can I fix it?
P.S.: ./check_minimal_software_requirements.sh has found all necessary
software
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