>Anyway, the openblas is really good, and if somebody would know how to
>"vectorize" the cos, sin (exp) calls in gfortran this would be very
>valuable.
Zhang Xianyi, the mastermind behind OpenBLAS :-) , is also working on an
"OpenVML" vector math library - but I must admit I did not get around
That is quite an extraordinary time difference! The KKK/OpenBlas comparison
is very clear, but I wonder if it is just the vectorization routines for
the rest.
One observation about ifort; it is really a very good optimizer, albeit
sometimes too aggressive. There are quite a few loops in Wien2k
Inspired by the recent posts about gfortran and openblas, I made some
timing tests myself.
I was using the "Test-Case" (serial benchmark) from our website (a
complex case with NMAT=3481.
I tested it on an Intel I7-3939 (6 core) processor with either ifort+mkl
(2016.3.210) or
Hello John,
thank you very much for the useful information!
Best regards
Arthur
Original Message
Subject: [Wien] WIEN2k and gfortran II
Local Time: 8. Dezember 2016 1:51 PM
UTC Time: 8. Dezember 2016 12:51
From: j...@kth.se
To: wien@zeus.theochem.tuwien.ac.at <w
Dear Arthur,
"Linker Flags" and "R_LIB" are found by consulting google on "xianyi-openblas
user manual".
The "include" flag is necessary, otherwise there is a conflict with
/usr/link/ld.
Xianyi recommends -lopenblas and adds -lpthread -lgfortran with motivations
understood by wise Linuxers.
While it is true that MKL is in most but not all cases still a bit
faster than OpenBLAS, there are a few other points to consider:
- availability for platform where MKL is (at least to my knowledge) not
available
- no license fee
- open source, so anybody can check verify the code (and fix any
CK library.
Original Message
Subject: [Wien] WIEN2k and gfortran
Local Time: 5. Dezember 2016 11:54 AM
UTC Time: 5. Dezember 2016 10:54
From: j...@kth.se
To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
Dear WIEN2k team,
siteconfig and User's Guide can be updated con
dgren
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter
Blaha <pbl...@theochem.tuwien.ac.at>
Sent: Tuesday, December 6, 2016 12:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] WIEN2k and gfortran
Th
Mailing list for WIEN2k users
Subject: Re: [Wien] WIEN2k and gfortran
Thank you very much for the information. I have not used gfortran for
long time.
Just on question: I did not fully understand the last sentence:
> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A curr
Thank you very much for the information. I have not used gfortran for
long time.
Just on question: I did not fully understand the last sentence:
> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
> test got interesting when one of my disks containing ifort crashed.
Does
Dear WIEN2k team,
siteconfig and User's Guide can be updated concerning gfortran and BLAS:
L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include -L/opt/OpenBLAS/lib
R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran
OpenBLAS being available from the sites
www.openblas.net and
Dear All,
Do you have any experience with Wien2k compiled by gfortran 4.8?
The compilation finished without error. However, when I do a test, the
calculation stops with prompt:
At line 30 of file kptin_nv.F
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker,
possibly
Please add to line 30 an ERR=999 statement:
READ(nfile,err=999,end=999)
SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn
and let me know if this fixes the problem for gfortran.
Thanks
On 12/09/2014 10:18 AM, 李志 wrote:
Dear All,
Do you have any experience with Wien2k
Dear Peter,
It works perfectly.
Thank you very much
All the best,
Zhi Li
-原始邮件-
发件人: Peter Blaha pbl...@theochem.tuwien.ac.at
发送时间: 2014年12月9日 星期二
收件人: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
抄送:
主题: Re: [Wien] Wien2k and gfortran.4.8--seeking for help
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