CPASSERT failed when trying to restart AIMD with periodic efield

Rajorshi Chattopadhyay

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May 25, 2022, 4:59:09 AM5/25/22

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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
&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

Jürg Hutter

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May 25, 2022, 8:04:38 AM5/25/22

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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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>
Sent: Wednesday, May 25, 2022 10:58 AM
To: cp...@googlegroups.com
Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield

FILENAME =water_wannier.xyz<http://water_wannier.xyz>

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Rajorshi Chattopadhyay

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May 25, 2022, 9:06:06 AM5/25/22

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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

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Jürg Hutter

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May 26, 2022, 6:27:25 AM5/26/22

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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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>

Sent: Wednesday, May 25, 2022 3:05 PM
To: cp...@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 <hut...@chem.uzh.ch<mailto:hut...@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: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com<mailto:rajors...@gmail.com>>

Sent: Wednesday, May 25, 2022 10:58 AM

To: cp...@googlegroups.com<mailto:cp...@googlegroups.com>

FILENAME =water_wannier.xyz<http://water_wannier.xyz><http://water_wannier.xyz>

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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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Rajorshi Chattopadhyay

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May 27, 2022, 6:49:50 AM5/27/22

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Hi,

Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under &EXT_HISTORY solved the problem.

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Rajorshi Chattopadhyay

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Jun 10, 2022, 4:02:02 AM6/10/22

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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.

main.inp

Matt Watkins

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Jun 10, 2022, 4:22:57 AM6/10/22

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It could be directly related to CP2K but looks suspiciously like a memory leak in the MPI stack.

Just checking - it restarted OK and ran several steps before that error?

If there are no better ideas suggested, I'd check if there was a newer executable available and check reproducibility / report to your helpdesk.
Matt

Rajorshi Chattopadhyay

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Jun 10, 2022, 6:26:36 AM6/10/22

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Hello,

Yes, the simulation restarts, runs several steps and terminates with this error.

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