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

[Paolo Giannozzi]

Maybe it's a problem like this one? 
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>.:  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>
> 
> 
> 
> 
> 
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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