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
: 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
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
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.
>
&
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?
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
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 $WIE
ers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mai
nk what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sun, May 2, 2021, 17:12 leila mollabashi
> wrote:
>
>> >You have an error in the LD_LIBRARY_PATH def you sent -- it needs to be
>> "...:$LD_LIB..."
>>
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
“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
___
> 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
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
(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
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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
ht
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
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
___
This is a test e-mail to check whether my e-mail can be sent to the mailing
list.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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
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
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,
23 matches
Mail list logo
