This is a new trap included in the latest version. I just tested, and I do
not reproduce the issue. Almost certainly you made a mistake with the
structure, for instance using Angstroms versus Atomic Units. What are your
RMTs (for TiC)?
On Sat, Jul 10, 2021 at 9:44 PM Ramazan KATIRCI
wrote:
>
Dear Wien2k users
I installed the latest version of wien2k (21.1). I tested the installation
using TiC crystal structure. Init_lapw -b command was completed without any
problem. But, when I run "run_lapw" command, I am gettin error of "NEC01 charge
leakage too large". I do not know the reason
Adding a little, my opinion.
If it is a large supercomputer, use whatever mpi they have. Sometimes these
are tuned. Wien2k can use any of them, you just need to tweak the
compilation libraries.
If it is your cluster, I find the Intel mpi to be reliable and easy to use
(and free).
If the
after a year, I am returning to this thread, because I highly need
optimized wien2k, capable of treating very large systems.
a) For parallel installation, is IntelMPI better than an OpenMPI built
with Intel ?
The default parameters of wien2k work with intel-mpi, for open-mpi you
need to
Dear all,
after a year, I am returning to this thread, because I highly need optimized
wien2k, capable of treating very large systems.
a) For parallel installation, is IntelMPI better than an OpenMPI built with
Intel ?
b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.
c)
OK, thanks for the explanation, I was not aware of this, therefore
please ignore my previous emails, as they are completely wrong. Sorry
for misleading the original poster.
Best regards
Pavel
On Mon, 2020-09-14 at 07:30 -0500, Laurence Marks wrote:
> Linkers will by default (99.99% confidence)
Dear All,
Please note that from the original email I understood that the mpi fftw
library was built. Therefore the issue has to be the values of the FFTW
variables used in siteconfig, i.e. the links to the library location & name.
Miro, please provide the contents of WIEN2k_OPTIONS in the W2k
Linkers will by default (99.99% confidence) add ".so" to a name for
dynamic; if that is not present they will add ".a". Hence use of -lfftw3
will pickup libfftw3.so or libfftw3.a.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
On Mon, 2020-09-14 at 06:08 -0600, Gavin Abo wrote:
> See that "./configure --enable-mpi" was used.
>
> Of note, sometimes -gcc-sys is needed:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
Out of interest I went through the link and I don't see how the linker
On Mon, 2020-09-14 at 06:51 -0500, Laurence Marks wrote:
> ?
>
> I have never used dynamic fftw, and never had a problem so I doubt
> that is the issue.
I also don't have any issues with static linking but I do fix the
Makefiles manually when siteconfig fails me. If you have a way how to
link
See that "./configure --enable-mpi" was used.
Of note, sometimes -gcc-sys is needed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
Hello,
to profit from parallelization, one has to install ELPA and
?
I have never used dynamic fftw, and never had a problem so I doubt that is
the issue.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Mon, Sep 14, 2020, 01:12 Pavel
I think I see the issue, libfftw3_mpi.a is a static library Please
build FFTW with something like --enable-dynamic, or so, to get the
dynamic libraries as well (I don't remember the exact switch, but
./configure --help will list you all the options, so just find it
there).
If you have
.
From: Wien on behalf of Laurence
Marks
Sent: Sunday, September 13, 2020 12:00 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] parallel instalation of Wien2k: elpa, fftw
Addendum: I think fftw_mpi is required for parallel. I have never had issues
with it, although I don't agree
Addendum: I think fftw_mpi is required for parallel. I have never had
issues with it, although I don't agree with their compilation options. I
suspect you made a minor mistake in your configuration.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
First, there are 3 parallel modes: K-points, omp & mpi which can be
combined.
Second, mpi requires scalapack, often via mkl. Elpa is better than the
scalapack codes. It is not required for mpi. Fftw is useful but less
important.
Lastly, while the siteconfig tools tries to find your fftw etc it
Hello,
to profit from parallelization, one has to install ELPA and the parallel
version fftw library.
For fftw library I used ./configure --enable-mpi, but Wien2k installator says
"!!! WARNING: No MPI version of the FFTW library found!" But my installed
fftw-3.3.8/lib contains also
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