Dear All,
I am trying to perform GW computations for a molecule adsorbed on a bilayer material. The system is sufficiently large to be treated like a finite system (i.e. k-sampling 1 1 1).
I have however a problem, my computation gets stuck at the step which computes the Chi and then crushes. It is probably related to a memory issue I think.
I am attaching the inputs and the logs files. I am using Yambo 5.0.4
Do you have any suggestion?
Best,
Davide Romanin
GW computation stuck for a large system
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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GW computation stuck for a large system
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW computation stuck for a large system
Dar Davide,
it seems the problem arise in the linear algebra to obtain the X, you can try to recompile the code using parallel linear algebra (SCALAPACK) (--enable-par-linalg ).
Best,
Daniele
it seems the problem arise in the linear algebra to obtain the X, you can try to recompile the code using parallel linear algebra (SCALAPACK) (--enable-par-linalg ).
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: GW computation stuck for a large system
Dear Daniele,
I did it like you suggested:
make clean
./configure --enable-par-linalg
Then I recompiled and no errors appeared.
Anyway, I still have this:
<14m-25s> P1-r4i6n29: [LA] SERIAL linear algebra
Si I assume it didn't go through?
Davide
I did it like you suggested:
make clean
./configure --enable-par-linalg
Then I recompiled and no errors appeared.
Anyway, I still have this:
<14m-25s> P1-r4i6n29: [LA] SERIAL linear algebra
Si I assume it didn't go through?
Davide
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW computation stuck for a large system
Dear Davide,
you should inspect your config.log file and see if the scalapack libraries are correctly linked. This is also reported in the config/setup file or in the header of your report file (indicated as SLK).
Best,
Daniele
you should inspect your config.log file and see if the scalapack libraries are correctly linked. This is also reported in the config/setup file or in the header of your report file (indicated as SLK).
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/