[QE-users] Segmentation fault with ph.x in QE 6.6.0

[pboulet]

Thanks for the hint Paolo, so I have to test this.

Best,
Pascal


> Le 19 mai 2022 à 11:43, Paolo Giannozzi <paolo.giannozzi at uniud.it> a écrit :
> 
> Maybe it's a problem like this one? https://gitlab.com/QEF/q-e/-/commit/282890230c35e17df16e088dd51b8e2e943e46fa <https://gitlab.com/QEF/q-e/-/commit/282890230c35e17df16e088dd51b8e2e943e46fa>
> 
> Paolo
> 
> On 5/19/22 11:15, pboulet wrote:
>> Dear all,
>> I am facing a strange problem with ph.x. I am running QE 6.6.0.
>> I have a hexagonal structure with 9 atoms. Now:
>> - When I calculate phonons at any q-points but Gamma, the job runs fine.
>> - When I calculate phonons at Gamma without epsil (=.true.), the job runs fine.
>> - When I calculate phonons at Gamma with epsil=.true., I encounter a segmentation fault.
>> I have run the test for AlAs, the calculation has run fine.
>> I have read in a post that it could be due to the size of the problem, but I doubt this is the case here.
>> Does anyone have ever encountered such a behavior?
>> Here are some technical details:
>> QE is compiled with intel/20.0.0, mkl/20.0.0, openMPI/4.0, elpa/2018.11.001, fox/4.1.2, hdf5/1.12.0
>> I am running the calculations with USPP and PBE, Ecut=50Ry, and EcutRho=500Ry.
>> I have run a very tight optimization: Econv=1e-9, forc_conv=1e-6, conv_thr=1e-12, press_conv_thr=0.01
>> The job stops  just after the printing of the dielectric matrix in the output file:
>> >>>
>> iter #  15 total cpu time :  1379.5 secs av.it <http://av.it/> <http://av.it <http://av.it/>>.:  20.2
>>       thresh= 1.085E-08 alpha_mix =  0.200 |ddv_scf|^2 =  6.133E-15
>>      End of electric fields calculation
>> End of electric fields calculation
>>           Dielectric constant in cartesian axis
>>           (      99.611956135       0.000000001       0.000000000 )
>>           (       0.000000001      99.611956151       0.000000000 )
>>           (      -0.000000000      -0.000000000      46.907611459 )
>> <<<
>> The xx/yy values seem very high to me… They should be around 55. I do not know the reason. The zz value looks ok. Any idea?
>> Here is a small sample of the log file with the error:
>> Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
>> ==== backtrace (tid:  46520) ====
>>  0 0x0000000000053755 ucs_debug_print_backtrace()   /tmp/ucx/1.9.0/system-system/ucx-1.9.0/src/ucs/debug/debug.c:656
>>  1 0x000000000012b231 rml::internal::LocalLOCImpl<8, 32>::get()   /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_kerne
>> l2.6.32_release/../../src/tbbmalloc/frontend.cpp:2229
>>  2 0x000000000012b231 rml::internal::MemoryPool::getFromLLOCache()   /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_ke
>> rnel2.6.32_release/../../src/tbbmalloc/frontend.cpp:2271
>> Thank you for your help and time,
>> Pascal
>> Pascal Boulet
>> —
>> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr> <mailto:pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
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> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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