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.: 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]>
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