[CP2K-user] [CP2K:14265] Re: Hybrid functional calculation problem

[Lucas Lodeiro]

Dear Fabian,

Thanks for your advise. I forgot to clarify the time ejecution... my
mistake.
The calculation runs for 5 or 7 minutes, and stops... the walltime for the
calculation was set as 72hrs, then I do not believe this is the problem.
Now I am running the same input in a littler cluster (different form the
problematic crash) with 64 proc and 250GB RAM, and the calculation works
fine (so so slow, 9 hr per scf step, but runs... the total RAM assigned for
the ERI's is not sufficient but the problem is not appear)... It is no
practical to use this little cluster, then I need to fix the problem in the
big one, to use more RAM and more processors (more than 220 it is
possible), but as the program does not show what is happening, I cannot
tell anything to the cluster admin to recompile or fix the problem. :(

This is the output in the little cluster:

  Step     Update method      Time    Convergence         Total energy
 Change

------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:
 1371

 *** WARNING in hfx_energy_potential.F:605 :: The Kohn Sham matrix is not
 ***
 *** 100% occupied. This may result in incorrect Hartree-Fock results. Try
***
 *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For
 ***
 *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning
 ***

  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:
27043173676632
  HFX_MEM_INFO| Number of sph. ERI's calculated:
4879985997918
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:
 116452577779
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:
    0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:
 4763533420139
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:
143042
  HFX_MEM_INFO| Whereof max-vals [MiB]:
1380
  HFX_MEM_INFO| Total compression factor ERI's RAM:
6.21
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:
    0
  HFX_MEM_INFO| Total compression factor ERI's disk:
 0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:
  266
  HFX_MEM_INFO| Size of buffers [MiB]:
   98
  HFX_MEM_INFO| Number of periodic image cells considered:
    5
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:
 3834

     1 NoMix/Diag. 0.40E+00 ******     5.46488333    -20625.2826573514
-2.06E+04

About the SCREEN_ON_INITIAL_P, I read that to use it, you need a very good
guess (more than de GGA converged one) as for example the last step or
frame from a GEO_OPT or MD... Is it really useful when the guess is the GGA
wavefunction?
About the CUTOFF_RADIUS, I read that 6 or 7 it is a good compromise, and as
my cell is approximately twice, I use the minimal image convention to
decide the 8.62 number which is near the recomended (6 or 7). If I reduce
it, does the computational cost diminish considerably?

Regards - Lucas

El dom, 22 nov 2020 a las 12:53, fa... at gmail.com (<fabia... at gmail.com>)
escribió:

> Dear Lucas,
>
> cp2k was computes the four-center integrals during (or prior) to the first
> SCF cycle. I assume the job ran out of time during this task  For a system
> with more than 1000 atoms this takes a lot of time. With only 220 CPUs this
> could take several hours in fact.
>
> To speed up the calculation you should use SCREEN_ON_INITIAL_P T and
> restart using a well converged PBE wfn. Other than that, there is little
> you can do other than assign the job more time and/or CPUs. (Of course,
> reducing CUTOFF_RADIUS        8.62 would help too but could negatively
> affect the result).
>
> Cheers,
> Fabian
>
> On Sunday, 22 November 2020 at 01:21:05 UTC+1 Lucas Lodeiro wrote:
>
>> Hi all,
>> I need to perform a hybrid calculation with CP2K7.1, over a big system
>> (+1000 atoms). I study the manual, the tutorials and some videos of CP2K
>> developers to improve my input. But the program exits the calculation when
>> the HF part is running... I see the memory usage on the fly, and there is
>> no peak which explains the fail (I used 4000Mb with 220 processors).
>> The output does not show some explanation... Thinking in the memory, I
>> try with a largemem node at our cluster, using 15000Mb with 220 processors,
>> but the program exists at the same point without message, just killing the
>> process.
>> The output shows a warning:
>>
>>  *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not
>>  ***
>>  *** 100% occupied. This may result in incorrect Hartree-Fock results.
>> Try ***
>>  *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For
>>  ***
>>  *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning
>>    ***
>>
>> but I read this is not a very complicated issue, and the calculation has
>> to continue and not crash
>> Also I decrease the EPS__PGF_ORB, but the warning and the problem
>> persist.
>>
>> I do not know if the problem could be located in other parts of my
>> input... for example I use the PBE0-T_C-LR (I use PBC for XY), and ADMM. In
>> the ADMM options, I use ADMM_PURIFICATION_METHOD = NONE, due to I read that
>> ADMM1 is the only one useful for smearing calculations.
>>
>> I run this system with PBE (for the first guess of PBE0), and there is no
>> problem in that case.
>> Moreover, I try with other CP2K versions (7.0, 6.1 and 5.1) compiled into
>> the cluster with (libint_max_am=6), and the calculation crash, but show
>> this problem:
>>
>>
>>  *******************************************************************************
>>  *   ___
>>       *
>>  *  /   \
>>      *
>>  * [ABORT]
>>       *
>>  *  \___/       CP2K and libint were compiled with different
>> LIBINT_MAX_AM.    *
>>  *    |
>>      *
>>  *  O/|
>>      *
>>  * /| |
>>      *
>>  * / \
>>  hfx_libint_wrapper.F:134 *
>>
>>  *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>             2 hfx_create
>>             1 CP2K
>>
>> It seems like this problem is not present in the 7.1 version, as the
>> program does not show it, and the compilation information does not
>> show LIBINT_MAX_AM value...
>>
>> If somebody could give me some advice, I will appreciate it. :)
>> I attach the input file, and the output file for 7.1 version.
>>
>> Regards - Lucas Lodeiro
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/96479ce2-d8a3-4ccf-b55c-0e935878f1c0n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/96479ce2-d8a3-4ccf-b55c-0e935878f1c0n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201122/41195779/attachment.htm>