[Wien] Regarding non-availability of shared library fftw3

[Krisna Swaroop Sharma]

Dear Prof. Blaha
This is to bring to your notice that we are trying to set up a cluster with
five i5 desktops ( one server and 4 nodes) on ROCKS, so that meaningful
computations for bigger cells/ molecules could be taken up on WIEN2K. All
these systems are qudra-core machines. Hard disk on server of 1TB and on
nodes 500GB. The RAM on server and nodes is 4GB each. We were able to
successfully install ROCKS software and it is working fine.
We have also installed *WIEN2K_16.1* on the system as per guidelines given
in the User Guide and giving appropriate options during compilation. WIEN2K
was successfully compiled with no compilation error, but when we checked it
for TiC on server, then during initialization it stops at 'd-start', giving
the message shared library 'fftw3' could not open.


Commandline: x_dstart


Program input is:””



*/root/Desktop/WIEN2k16/dstart: error while loading shared libraries:
libfftw3.so.3: cannot open shared object file: No such file or directory *


*0.000u   0.000s  0:00.00 0.0%        0+0k  0+0io  0pf+0w*


*error  :command  /root/Desktop/WIEN2k16/dstart dstart.def failed*


We understand that some mistake might have been committed during
compilation, but we are not able to find it out , in spite of several
attempts by  using different options.
We are using icc, ifort, and f90 provided by the respective manufacturers
only a few days back.

*COMPLIER:-*
*Intel® Parallel Studio XE Cluster Edition for Linux 2017 *


*mpi verson : mpiifort*

 The compiler options and, parallel configuration are as follows :

Current Settings

O

Complier options

-01 –FR –mp1 –w –prec_div –pc80 –pad –ip –DINTEL_VML –traceback –assume
buffered_io –I$(MKLROOT)/include

F

FFTW options

-DFFTW3 –I/usr/local/fftw-3.3.6-pl2/mpi.libs//include

X

LIBX options



E

ELPA options



L

Linker Flags

$(FOPT) –L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread

P

Preprocessor flags

‘-DParallel’

R

R_LIB  (LAPACK+BLAS)

-lmkl_lapack95_lp64 –lmkl_intel_lp64 –lmkl_intel_thread –lmkl_core –openmp
-lpthread

FL

FFTW LIBS

-lfftw3_mpi –lfftw3 –L/usr/local/fftw-3.3.6-pl2/mpi/.libs/

XL

LIBX LIBS



EL

ELPA LIBS



S

Save and Quit



Q

Quit and abandon changes



 After WIEN2K works well, we shall try submission of jobs through script. I
will be grateful if some useful tips are given to solve the problem, so
that WIEN2K could be successfully installed in parallel version.
Thanking you and with warm regards.
Dr. K. S. Sharma
Professor of Physics
The IIS University, Jaipur (India)
<sharma.krishnaswaroop at gmail.com>
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