Hello,
Our problem is more or less related to Wei Xie's postings of two weeks
ago. We can't get Wien2k 10.1 running using the MPI setup. Serial
versions and parallel versions based on ssh do work. Since his solution
does not seem to work for us, I'll describe our problem/setup.
FYI: the In
One addendum. Torque-MOAB probably sets up some default files for you
in many cases under the assumption that all you are doing is running a
single mpi task using all the nodes you asked for. You might be able
to get away with something like changing to
setenv WIEN_MPIRUN "mpirun _EXEC_"
and a ma
I don't think that this has much to do with Wien2k, it is an issue
with how you are setting up your mpi. From the looks of it you are
using MPICH2, whereas most of the scripts in Wien2k are setup to use
MPICH1 which is rather simpler. For MPICH2 you have to setup the mpd
daemon and configuration fi
chitecture is Intel
> x86_64.
>
> Thanks in advance!
>
> Zhiyong
>
> - Original Message -
> From: "Zhiyong Zhang"
> To: "A Mailing list for WIEN2k users"
> Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific
> Subjec
-
From: "Zhiyong Zhang"
To: "A Mailing list for WIEN2k users"
Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific
Subject: Re: [Wien] parallel wien2k
Dear Laurence and All,
Thank you very much for the information. It has been very helpful in clarifying
lapw1 in
k-point parallel mode successfully.
Thanks in advance,
Zhiyong
- Original Message -
From: "Laurence Marks"
To: "A Mailing list for WIEN2k users"
Sent: Tuesday, February 23, 2010 4:55:19 AM GMT -08:00 US/Canada Pacific
Subject: Re: [Wien] parallel wien2k
00E+00
> ? ? ?-2 ? -2 ? -2-0.285539143809E-02 0.E+00
>
> Does anybody have any clue about the problem?
>
> Thanks again,
>
> Zhiyong
>
>
> - Original Message -
> From: "Zhiyong Zhang"
> To: "A Mailing list for WIEN2k use
Several points:
1) You only use "-fc X" for a structure with variable atomic
positions, and the TiC example has none so it will report that there
are no forces (but this should not stop the calculation).
2) The "NaN" in your case.vns file means that something went wrong in
the lapw0 call, which i
Hi Zhiyong
What is your test case? remember that forces are printed if you have atoms
located in general positions. For example, Fe in the bcc space group, will
not print forces, since all atoms have the same symmetric environment.
Regards
Ricardo
--
les but can't seem to find anything useful.
Best,
Zhiyong
- Original Message -
From: "Ricardo Faccio"
To: "A Mailing list for WIEN2k users"
Sent: Monday, February 22, 2010 8:28:35 PM GMT -08:00 US/Canada Pacific
Subject: Re: [Wien] parallel wien2k
Hi Zhiyong
d anything useful.
Best,
Zhiyong
- Original Message -
From: "Ricardo Faccio"
To: "A Mailing list for WIEN2k users"
Sent: Monday, February 22, 2010 8:28:35 PM GMT -08:00 US/Canada Pacific
Subject: Re: [Wien] parallel wien2k
Hi Zhiyong
What is your test case? rememb
Dear All,
I am trying to test wien2k in parallel mode and I got into some problem. I
am using
run_lapw -p -i 40 -fc 0.001 -I
If I use a number of 0.001 for the option fc above, I got the following
error:
Force-convergence not possible. Forces not present.
If I do not use a num
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