It could be directly related to CP2K but looks suspiciously like a memory leak in the MPI stack. <div>Just checking - it restarted OK and ran several steps before that error?<br><div>If there are no better ideas suggested, I'd check if there was a newer executable available and check reproducibility / report to your helpdesk.<br>Matt</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 10 June 2022 at 09:02:02 UTC+1 rajors...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Hi,</div><div><br></div><div>I face another problem while trying to restart calculations with periodic electric fields. After running for some steps, I get the following error :</div><div><br></div><div>[1654828609.897841] [jwc01n044:28373:0] ib_md.c:329 UCX ERROR ibv_reg_mr(address=0x134e71de0, length=5664, access=0xf) failed: Cannot allocate memory<br>[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)<br>[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</div></div><div dir="ltr"><div><br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br></div></div><div dir="ltr"><div> * \___/ MPI error 17 in mpi_waitall @ mp_waitall_1 : See the MPI_ERROR *<br> * | field in MPI_Status for the error code *</div></div><div dir="ltr"><div><br> * O/| *<br> * /| | *<br></div></div><div dir="ltr"><div> * / \ dbcsr_mpiwrap.F:1022 *<br> *******************************************************************************</div><div><br></div><div>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.</div><div><br></div><div>Thank you in advance.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 27 May 2022 at 12:49, Rajorshi Chattopadhyay <<a href data-email-masked rel="nofollow">rajors...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div>Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under &EXT_HISTORY solved the problem.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 26 May 2022 at 12:27, Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
this is the reason why your job stops:<br>
<br>
! periodic fields don't work with RTP<br>
CPASSERT(.NOT. do_rtp)<br>
<br>
If you don't activate RTP, please send your input to further investigate.<br>
If you want to use RTP, you can have periodic efields with the current version of<br>
the code.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href data-email-masked rel="nofollow">rajors...@gmail.com</a>><br>
Sent: Wednesday, May 25, 2022 3:05 PM<br>
To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><br>
Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD with periodic efield<br>
<br>
Hello,<br>
Sorry for missing out on this important information. Here is the full error:<br>
<br>
*******************************************************************************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ CPASSERT failed *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ cp_control_utils.F:431 *<br>
*******************************************************************************<br>
<br>
<br>
===== Routine Calling Stack =====<br>
<br>
2 qs_init_subsys<br>
1 CP2K<br>
<br>
On Wed, 25 May 2022 at 14:04, Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a><mailto:<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>>> wrote:<br>
Hi<br>
<br>
there should be important information printed together with the CPASSERT failure.<br>
Can you provide this, so we get a hint on the source of the problem?<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>> on behalf of Rajorshi Chattopadhyay <<a href data-email-masked rel="nofollow">rajors...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">rajors...@gmail.com</a>>><br>
Sent: Wednesday, May 25, 2022 10:58 AM<br>
To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield<br>
<br>
Hello all,<br>
<br>
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:<br>
<br>
&EXT_RESTART<br>
RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart<br>
&END EXT_RESTART<br>
<br>
&DFT<br>
BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br>
POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br>
&MGRID<br>
CUTOFF 280<br>
REL_CUTOFF 40<br>
NGRIDS 5<br>
&END MGRID<br>
&SCF<br>
SCF_GUESS RESTART<br>
MAX_SCF 1000<br>
&OT<br>
MINIMIZER DIIS<br>
PRECONDITIONER FULL_SINGLE_INVERSE<br>
&END OT<br>
&END SCF<br>
<br>
&PERIODIC_EFIELD<br>
INTENSITY 5.0E-3<br>
POLARISATION 1.0 0.0 0.0<br>
&END PERIODIC_EFIELD<br>
&LOCALIZE<br>
METHOD CRAZY<br>
EPS_LOCALIZATION 1.0E-8<br>
MAX_ITER 2000<br>
&PRINT<br>
&MOLECULAR_DIPOLES<br>
PERIODIC TRUE<br>
&EACH<br>
MD 2<br>
&END EACH<br>
&END MOLECULAR_DIPOLES<br>
&WANNIER_CENTERS<br>
IONS+CENTERS<br>
FILENAME =<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://water_wannier.xyz&source=gmail&ust=1654935548876000&usg=AOvVaw29dqOnpVPt2GfOk-em9jyq">water_wannier.xyz</a><<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://water_wannier.xyz&source=gmail&ust=1654935548876000&usg=AOvVaw29dqOnpVPt2GfOk-em9jyq">http://water_wannier.xyz</a>><<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://water_wannier.xyz&source=gmail&ust=1654935548876000&usg=AOvVaw29dqOnpVPt2GfOk-em9jyq">http://water_wannier.xyz</a>><br>
&EACH<br>
MD 2<br>
&END EACH<br>
&END WANNIER_CENTERS<br>
&END PRINT<br>
&END LOCALIZE<br>
&XC<br>
&XC_FUNCTIONAL BLYP<br>
&END XC_FUNCTIONAL<br>
&XC_GRID<br>
XC_DERIV NN10_SMOOTH<br>
XC_SMOOTH_RHO NN10<br>
&END XC_GRID<br>
&VDW_POTENTIAL<br>
DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>
&PAIR_POTENTIAL<br>
TYPE DFTD3<br>
PARAMETER_FILE_NAME dftd3.dat<br>
REFERENCE_FUNCTIONAL BLYP<br>
&END PAIR_POTENTIAL<br>
&END VDW_POTENTIAL<br>
&END XC<br>
&PRINT<br>
&MOMENTS<br>
PERIODIC TRUE<br>
FILENAME = moment.out<br>
&EACH<br>
MD 2<br>
&END EACH<br>
&END MOMENTS<br>
&END PRINT<br>
&END DFT<br>
<br>
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 ?<br>
<br>
Thanking you in advance<br>
<br>
<br>
<br>
<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
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<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div>
</blockquote></div>
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