[CP2K-user] [CP2K:17113] CPASSERT failed when trying to restart AIMD with periodic efield

Rajorshi Chattopadhyay rajorshichat at gmail.com
Fri Jun 10 08:00:56 UTC 2022
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Hi,

I face another problem while trying to restart calculations with periodic
electric fields. After running for some steps, I get the following error :

[1654828609.897841] [jwc01n044:28373:0]          ib_md.c:329  UCX  ERROR
ibv_reg_mr(address=0x134e71de0, length=5664, access=0xf) failed: Cannot
allocate memory
[1654828609.897897] [jwc01n044:28373:0]         ucp_mm.c:137  UCX  ERROR
failed to register address 0x134e71de0 mem_type bit 0x1 length 5664 on
md[5]=mlx5_0: Input/output error (md reg_mem_types 0x15)
[1654828609.897902] [jwc01n044:28373:0]    ucp_request.c:280  UCX  ERROR
failed to register user buffer datatype 0x8 address 0x134e71de0 len 5664:
Input/output error

 *******************************************************************************
 *   ___
    *
 *  /   \
   *
 * [ABORT]
    *
 *  \___/      MPI error 17 in mpi_waitall @ mp_waitall_1 : See the
MPI_ERROR  *
 *    |                   field in MPI_Status for the error code
    *
 *  O/|
   *
 * /| |
   *
 * / \
 dbcsr_mpiwrap.F:1022 *
 *******************************************************************************

But when I restart the calculation again from this point, it runs well for
a few steps and again gives the same error. Also, I have not noticed this
error in simulations which do not involve periodic electric fields. I run
my calculations in JUWELS HPC with CP2K version 7.1. I have attached the
input file for your reference.

Thank you in advance.

On Fri, 27 May 2022 at 12:49, Rajorshi Chattopadhyay <rajorshichat at gmail.com>
wrote:

> Hi,
> Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under
> &EXT_HISTORY solved the problem.
>
> On Thu, 26 May 2022 at 12:27, Jürg Hutter <hutter at chem.uzh.ch> wrote:
>
>> Hi
>>
>> this is the reason why your job stops:
>>
>>          ! periodic fields don't work with RTP
>>          CPASSERT(.NOT. do_rtp)
>>
>> If you don't activate RTP, please send your input to further investigate.
>> If you want to use RTP, you can have periodic efields with the current
>> version of
>> the code.
>>
>> regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
>> Rajorshi Chattopadhyay <rajorshichat at gmail.com>
>> Sent: Wednesday, May 25, 2022 3:05 PM
>> To: cp2k at googlegroups.com
>> Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD
>> with periodic efield
>>
>> Hello,
>> Sorry for missing out on this important information. Here is the full
>> error:
>>
>>
>> *******************************************************************************
>>  *   ___
>>      *
>>  *  /   \
>>       *
>>  * [ABORT]
>>      *
>>  *  \___/                             CPASSERT failed
>>       *
>>  *    |
>>       *
>>  *  O/|
>>       *
>>  * /| |
>>       *
>>  * / \
>> cp_control_utils.F:431 *
>>
>>  *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>             2 qs_init_subsys
>>             1 CP2K
>>
>> On Wed, 25 May 2022 at 14:04, Jürg Hutter <hutter at chem.uzh.ch<mailto:
>> hutter at chem.uzh.ch>> wrote:
>> Hi
>>
>> there should be important information printed together with the CPASSERT
>> failure.
>> Can you provide this, so we get a hint on the source of the problem?
>>
>> regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
>> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of
>> Rajorshi Chattopadhyay <rajorshichat at gmail.com<mailto:
>> rajorshichat at gmail.com>>
>> Sent: Wednesday, May 25, 2022 10:58 AM
>> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>
>> Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with
>> periodic efield
>>
>> Hello all,
>>
>> I am trying to run an AIMD simulation to calculate wannier centers in the
>> presence of an external electric field (cp2k version 9.1.0). I equilibrate
>> the system (in the presence of the efield) and then use the .restart and
>> .wfn files to run a production simulation. However, during the production
>> run, I encounter the 'CPASSERT failed' error. Here are the important
>> sections of the input file for production simulation:
>>
>> &EXT_RESTART
>>   RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart
>> &END EXT_RESTART
>>
>> &DFT
>>       BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>>       POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>>   &MGRID
>>       CUTOFF 280
>>       REL_CUTOFF 40
>>       NGRIDS 5
>>   &END MGRID
>>   &SCF
>>      SCF_GUESS RESTART
>>      MAX_SCF 1000
>>      &OT
>>         MINIMIZER DIIS
>>         PRECONDITIONER FULL_SINGLE_INVERSE
>>      &END OT
>>   &END SCF
>>
>>   &PERIODIC_EFIELD
>>      INTENSITY 5.0E-3
>>      POLARISATION 1.0 0.0 0.0
>>   &END PERIODIC_EFIELD
>>   &LOCALIZE
>>      METHOD CRAZY
>>      EPS_LOCALIZATION 1.0E-8
>>      MAX_ITER 2000
>> &PRINT
>>         &MOLECULAR_DIPOLES
>>          PERIODIC TRUE
>>          &EACH
>>           MD 2
>>          &END EACH
>>         &END MOLECULAR_DIPOLES
>>        &WANNIER_CENTERS
>>             IONS+CENTERS
>>             FILENAME =water_wannier.xyz<http://water_wannier.xyz><
>> http://water_wannier.xyz>
>>             &EACH
>>                MD 2
>>             &END EACH
>>        &END WANNIER_CENTERS
>>      &END PRINT
>>   &END LOCALIZE
>>   &XC
>>      &XC_FUNCTIONAL BLYP
>>      &END XC_FUNCTIONAL
>>      &XC_GRID
>>        XC_DERIV NN10_SMOOTH
>>        XC_SMOOTH_RHO NN10
>>      &END XC_GRID
>>      &VDW_POTENTIAL
>>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>          &PAIR_POTENTIAL
>>               TYPE DFTD3
>>               PARAMETER_FILE_NAME dftd3.dat
>>              REFERENCE_FUNCTIONAL BLYP
>>          &END PAIR_POTENTIAL
>>      &END VDW_POTENTIAL
>>     &END XC
>>     &PRINT
>>      &MOMENTS
>>       PERIODIC TRUE
>>       FILENAME = moment.out
>>       &EACH
>>         MD 2
>>       &END EACH
>>      &END MOMENTS
>>     &END PRINT
>>    &END DFT
>>
>> When I use the same script but without the &PERIODIC EFIELD part, this
>> problem is solved. Can you give some suggestions to get over this issue ?
>>
>> Thanking you in advance
>>
>>
>>
>>
>> --
>> With Regards,
>> Rajorshi Chattopadhyay,
>> PhD Researcher in Mineralogy/Crystallography,
>> Institut für Geologie und Mineralogie,
>> Universität zu Köln, Germany
>>
>>
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>>
>>
>> --
>> With Regards,
>> Rajorshi Chattopadhyay,
>> PhD Researcher in Mineralogy/Crystallography,
>> Institut für Geologie und Mineralogie,
>> Universität zu Köln, Germany
>>
>> 
>>
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>
>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
> 
>


-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany



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