Thanks for the hint Paolo, so I have to test this. Best, Pascal
> Le 19 mai 2022 à 11:43, Paolo Giannozzi <[email protected]> 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 : [email protected] <mailto:[email protected]> >> <mailto:[email protected] <mailto:[email protected]>> >> _______________________________________________ >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > 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 : [email protected] <mailto:[email protected]>
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_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
