Dear wien2k's users,
I am interested in the cfp software by Pavel Novak. On the unsupported
software goodies said that this software calculates crystal field
parameters in rare-earth systems. I want to know can I use it for other
systems such as 5f or d electrons?
Thank you,
to zero. The mpirun command will be issued on the original
> node, but the lapw1_mpi executables will run as given in .machines.
>
> This should solve your problem.
>
> Am 29.05.2021 um 08:39 schrieb leila mollabashi:
> > Dear all wien2k users,
> > Following the previous
do not, repear do not use mpirun or mpiexec to start run_lapw. It has to be
>> started by simply "run_lapw -p ..." by itself.
>>
>> I suggest that you create a very simple job which has the commands:
>>
>> which mpirun
>> which lapw1_mpi
>> echo $WIE
Dear all wien2k users,
Thankyou for your reply and guides.
> You need to link with the blacs library for openmpi.
I unsuccessfully recompiled wien2k by linking with the blacs library for
openmpias “mkl_blacs_openmpi_lp64” due to gfortran errors. The video of
this recompile is uploaded to a
Dear all wien2k users,
Following the previous comment referring me to the admin, I contacted the
cluster admin. By the comment of the admin, I recompiled Wien2k
successfully using the cluster modules.
>Once the blacs problem has been fixed,
For example, is the following correct?
er the environment with ssh.
>
> The recommended option for mpi version 2 (all modern mpis) is to set
> MPI_REMOTE to zero. The mpirun command will be issued on the original
> node, but the lapw1_mpi executables will run as given in .machines.
>
> This should solve your problem.
>
&
“run_lapw -p”
insead of my_mpi_app? I don’t know what should I do instead of input1
and output1
Sincerely yours,
Leila
On Mon, May 3, 2021 at 2:04 AM leila mollabashi
wrote:
> Dear all WIEN2k users,
>
> Thank you for your reply.
>
> >The error is exactly what it says -- mpirun n
sure, for smaller
> cases it is a severe limitation to have only ONE mpi job with many
> k-points, small matrix size and many mpi cores.
>
> Am 23.04.2021 um 16:04 schrieb leila mollabashi:
> > Dear Prof. Peter Blaha and WIEN2k users,
> >
> > Thank you for your
___
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.ma...@gmail.com]
> Gesendet: Sonntag, 2. Mai 2021 21:32
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] MPI error
>
> Inlined response and questions
>
> O
sure, for smaller
> cases it is a severe limitation to have only ONE mpi job with many
> k-points, small matrix size and many mpi cores.
>
> Am 23.04.2021 um 16:04 schrieb leila mollabashi:
> > Dear Prof. Peter Blaha and WIEN2k users,
> >
> > Thank you for your
t; "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sun, May 2, 2021, 16:35 leila mollabashi
> wrote:
>
>> Dear all WIEN2k users,
>>
>> Thank you for
nk what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sun, May 2, 2021, 17:12 leila mollabashi
> wrote:
>
>> >You have an error in the LD_LIBRARY_PATH def you sent -- it needs to be
>> "...:$LD_LIB..."
>>
(WIEN2k)
using openmpi/4.1.0_icc19
Now should I compile WIEN2k with SL or LI?
Sincerely yours,
Leila Mollabashi
On Wed, Apr 14, 2021 at 10:34 AM Peter Blaha
wrote:
> It cannot initialize an mpi job, because it is missing the interface
> software.
>
> You need to ask t
ers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mai
ch file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat ‘.in.tmp’: No such file or directory
grep: *scf1*: No such file or directory
> stop error
Would you please kindly guide me?
Sincerely yours,
Leila Mollabashi
___
Wien ma
Leila Mollabashi
Dear Prof. Laurence Marks
Thank you for your kindly reply.
>Presumably you have not exported WIENROOT when you started your job, and/or
it is not exported by openmpi. Check how to use mpi on your system
including exporting PATH.
Since I have config WIEN2k correc
This is a test e-mail to check whether my e-mail can be sent to the mailing
list.
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
llabashi/v19.2/lapw0_mpi lapw0.def >> .time00
0.067u 0.091s 0:02.97 5.0% 0+0k 52272+144io 54pf+0w
mollabashi@eagle:~/test1/cein$ cat .machines
Sincerely yours,
Leila Mollabashi
On Sun, Apr 11, 2021 at 9:40 PM Peter Blaha
wrote:
> Your script is still wrong.
> The .ma
est case it comes
down to issuing the command below.
srun --pty / bin / bash
Sincerely yours,
Leila Mollabashi
On Wed, Apr 14, 2021 at 12:03 AM leila mollabashi
wrote:
> Dear Prof. Peter Blaha and WIEN2k users,
>
> Thank you for your assistances.
>
> > At least now the
(ignored)
LAPW0 END
[1]Done mpirun -np 4 -machinefile .machine0
/home/users/mollabashi/v19.2/lapw0_mpi lapw0.def >> .time00
Sincerely yours,
Leila Mollabashi
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ht
NTASKS_PER_NODE: Undefined variable
error happened when I used your scripts without changing it. I have tried
several times even in a new directory with no positive effect.
>SLURM_NTASKS_PER_NODE: Undefined variable.
Sincerely yours,
Leila Mollabashi
___
: 2.08, Cr: 1.65, O: -1.24 in Ref.
[Energy Environ. Sci., 2011, 4, 4933]. These results also correctly lead to
zero approximately: 2.08+1.65+3*(-1.24) ~ 0.01.
Would you, please, have a look at this issue and let us know the source of
the above discrepancy?
Sincerely yours,
Leila Mollabashi
hat you have the values in your case.inaim correct. Maybe
there is something wrong with the clmsum/*.in* files etc that you used?
I cannot find the source of the error. Would you please guide me?
Leila Mollabashi
On Fri, Nov 4, 2022 at 11:53 PM Laurence Marks
wrote:
> I cannot reproduce your
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