In line 291 of Module/mm_dispersion.f90, replace line
IF ( ionode ) THEN
with
IF ( ionode .AND. ALLOCATED(R_vdw) ) THEN
It is fixed in the development version, soon to be released
Paolo
On 08/03/2023 02:41, 526587466--- via users wrote:
Dear Developers,
Recently I did a test abou the ph calulcation with
vdw_corr='grimme-d2' for ph calculation in QE7.1 version. It prints
the error in the ph calculation, as follows,
Parameters for Dispersion (Grimme-D2) Correction:
-
atom VdW radius C_6
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ph.x 010D293A for__signal_handl Unknown Unknown
libpthread-2.17.s 149F4F86D630 Unknown Unknown Unknown
ph.x 00B8FBE9 Unknown Unknown Unknown
ph.x 008664F1 Unknown Unknown Unknown
ph.x 00774BFD Unknown Unknown Unknown
ph.x 004BD7FF Unknown Unknown Unknown
ph.x 0041A7C2 Unknown Unknown Unknown
ph.x 00414F0E Unknown Unknown Unknown
ph.x 00414E62 Unknown Unknown Unknown
libc-2.17.so 149F4ED77555 __libc_start_main Unknown Unknown
ph.x 00414D69 Unknown Unknown Unknown
In addition, it works fine if this parameter vdw_corr='grimme-d2' is
not set.
Thanks
Roc
HTU
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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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 users@lists.quantum-espresso.org
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