How to run yambo without using the virtual memory

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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jasonhan0710
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Joined: Wed Dec 23, 2020 6:48 am
Location: China

How to run yambo without using the virtual memory

Post by jasonhan0710 » Wed Mar 23, 2022 10:23 am

Dear all,

I have run a BSE calculation on HPC, which has 192GB memory per node. However, when I tried to run BSE kernal process, it stopped and reported as follows

Code: Select all

  [02.01] Transition Groups build-up @q1
  ======================================
  [BSK] Transition groups (total):  1140
  [ERROR] STOP signal received while in[02.01] Transition Groups build-up @q1
  [ERROR]insufficient virtual memory
Then I logged onto the computation node and find only 30GB memory used by yambo with 160GB left. But it seems yambo have to use the virtual memory. Is there any input parameters to specified in order to avoid this problem? Thank you!

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: How to run yambo without using the virtual memory

Post by Daniele Varsano » Wed Mar 23, 2022 10:52 am

Dear Jason,

it is possible that Yambo tries to allocate more memory than available, you can try to insect it by compiling the code using the flag --enable-memory-profile.
Next, it is also possible that the memory is not distributed properly and this can be controlled by setting the parallelization in the input file using the variables (BS_CPU,
BS_ROLEs= "k eh t" ) See here for an explanation:
https://www.attaccalite.com/yambo-input ... explained/

and Sec.8.5 of the Yambo paper:
https://iopscience.iop.org/article/10.1 ... cmab15d0s8

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/

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