thanks. i worked out the example of TiC (just to make sure everygthing
working fine, compared with one of the lecture of WIEN2K workshop). there
are miniscule difference in values (Observed in UTILITIES--> analysis or
energy values of bands in dos) but overall data is same. thanks you Mr.
Gavin and
-- Původní e-mail --
Od: Gavin Abo
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 24. 10. 2018 4:19:56
Předmět: Re: [Wien] Help Request for making WIEN2K (ver18.2) programs
executable.
"Those gfortran warnings have been seen in symmetry [
https://www.mail-archive.com/wien@zeus.t
Those gfortran warnings have been seen in symmetry [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17396.html
] and dstart [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17389.html
], which if I recall correctly were resolved by the fixes seen on the
update
thank you, Program compiled successfully withour any error. I tried to
remove manually but still some error occurred, Followed Mr. Gavin's method
(from previous thread) for LIBXC link to R_LIBS. Done successfully. But
while running an example of TiC (to check everything is fine), STDOUT file
shows
Just a small note:
Gavin's instructions will definitely work. However, the default blas
package is _very_ suboptimal!
Some example times for the diag part of the serial test_case:
MKL: 16s
OpenBLAS: 18s
default blas (from Netlib): 80s !
(with i7-5820K, which has AVX2, hence roughly 4x speedup due
You likely need to use -lblas for libblas.so and -llapack for
liblapack.so installed with "sudo yum install lapack-devel".
A basic WIEN2k serial install with gfortran/cc on Fedora seems quite
similar to Ubuntu [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html
,
htt
Dear Mam/Sir,
I am trying to install wien2k in fedora (system config. : 64 bit, i7-8700
processor-6 cores, 8 gb ram). Almost every program have this error (shown
in BOLD), below is compile.msg from Pairhess program::
___
gfortran -o pairhe
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