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 : [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
_______________________________________________
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
