wanted to ask your
opinions to know if there is a way to solve this and speed up the
calculation.
Regards,
Aldo Ugolotti
Master thesis student
University of Milano-Bicocca
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The QE version is 5.1.2. I can add that the custom 3d plotting routine is
working also under mpirun environment but using only 1 processor.
Regards,
Aldo Ugolotti
Master thesis student
University of Milano-Bicocca
> Which version of the code? I remember a limitation to parallel execution
gets always an error saying "unit -4
unexpected end of file".
How can I solve this?
Thanks in advance,
Aldo Ugolotti
Master's thesist
Università di Milano-Bicocca
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ainst ghost states (other than trying it for a bulk scf or dos for
example)
Thanks in advance,
regards
Aldo Ugolotti
Università of Milano-Bicocca
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You also have to run, just for the first time, the command:
generate_vdW_kernel_table.x
that will create the database of input functionals and i guess that you
have to copy the database in your local pseudopotential files directory
Good luck,
Aldo Ugolotti
Università degli Studi di Milano
n has
been interrupted (or, in my case, killed) because of a memory overuse.
Regards,
--
Aldo Ugolotti
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
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27;,
file_wfcusgen='pp_gen_wfc_us.out',
/
6
5D 3 2 9.0 0.00 2.0 2.7
6D 3 2 0.0 0.008 2.0 2.7
6S 1 0 1.0 0.00 1.4 1.6
7S 1 0 0.0 -0.088 1.4 1.6
6P 2 1 0.0 0.00 1.6 2.0
7P 2 1 0.0 0.0001 1.6 2.0
--
Aldo Ugolotti
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Co
e?
Thanks in advance,
--
Aldo Ugolotti
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
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Dear Paolo and Amer,
the parallelization environment is (correctly?) detected by the
configuration script. I am not relying on Intel compiler, I only have
gfortran for now, but I just changed the flags accordingly like FC=gfortran
CC=gcc, but I still have issues.
Regards,
--
Aldo Ugolotti
erent node, the mpirun command remains stuck.
I have also tried to wait for some minutes, just in case of a very slow start,
but no output at all.
Regards,
--
Aldo Ugolotti
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Mil
...
>
>
The log files can be found here (expiring in 48h):
https://expirebox.com/download/71ceaf682dbf930ab015daed17f4407f.html
--
Aldo Ugolotti
Ph. D. student
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
ema
:
> Out of cusiosity, have you tried QE 6.0?
>
> On Jan 25, 2017, at 7:00 AM, Aldo Ugolotti
> wrote:
>>> and have you set your PATH and LD_LIBRARY_PATH correctly after installing
>>> Open MPI?
>> Yes, I have. PATH and LD_LIBRARY_PATH are including openMPI inst
version 5.4.0).
Changing that value and compiling again should given an impossibly long (or
large) calculation, do you advice any other solution or I only have the
option of using PAW pseudos?
Thanks in advance,
--
Aldo Ugolotti
PhD student,
Department of Materials Science,
University of Milano
find any doubt
about your code I will try to email you directly.
Regards,
--
Aldo Ugolotti
Ph. D. student
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
email: a.ugolo...@campus.unimib.it
-lompitrace
-lopen-pal -lopen-rte -loshmem"
Can you help me understand what I am missing here, please?
Thanks, regards
--
Aldo Ugolotti
Ph. D. student
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
email: a.ugolo...@campus.unimib
g.log_1
https://file.town/download/cezxmppyvm60zev3wk1gzhmxz - make.inc_1
https://file.town/download/ygmfpkkrlhxj7n74y5sk6gwu4 - config.log_2
https://file.town/download/1uhk3oub9vmhpme2aq0nveu6h - make.inc_2
Thanks,
Aldo
--
Aldo Ugolotti
Ph. D. student
Department of Materials Science,
University o
uster
with 180 Gb di memory per node. This is not resolved if I reduce the
energy window into which the dos is calculated.
Is there a way to resolve the issue?
Regards,
--
Aldo Ugolotti
PhD student
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (M
4 0.005280769 0 0 0
Ag 0.510644322 0.180926314 0.005257064 0 0 0
K_POINTS {automatic}
23 23 1 0 0 0
Best regards,
--
Aldo Ugolotti
PhD student
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolo..
-
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:
Process name: [[54411,1],0]
Exit code: 255
--
Has any
- End of Bessel function test
Thank you in advance,
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolo
I am assuming to be already accurate, given the source) but rather I am
trying to understand the system-dependency of the behavior of the
pseudo. However, I am mistaken, I will be glad to check those papers
again and run some tests.
Bests Regards,
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Dear Paolo,
that settles at least part of my question; thanks for the clarification.
Bests regards,
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolo...@campus.unimib.it
On 02
e pseudo, which maybe was not enough to cover the electronic
configuration of the patch. That's what I could not test with ld1.x
Bests,
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano
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