[Pw_forum] QE 5.1 SIGABRT GWW
paolo.giannozzi at uniud.it
Wed Apr 9 13:13:57 CEST 2014
On Wed, 2014-04-09 at 11:56 +0200, Lorenzo Donà wrote:
> Dear Professor GWW in the svn version of QE is working without problems.
> But i have the same problem in QHA that in espresso 5.0.2 I didn’t found.
> how can i solve it??
as mentioned several times, QHA is unfortunately unmaintained, and will
stay so until somebody who uses it starts to take care of it. Will you?
Whenever an error occurs, the first step is invariably to locate where
the first error occurs; then, figure out why it occurs; then, how to
prevent it from occurring. Had you done that, you would have noticed
that the first error arises when code "Partial_phonon_DO" (actually
Partial_phonon_DOS.x, the last 3 characters are truncated) reads file
"matdyn.modes", and it looks like a format problem. In fact it is
sufficient to change line 44 of file Partial_phonon_DOS.f from
read(9,'(11X, I2, 3X,F15.6,8X,f15.6,8X)') nmode,omega_THz,
read(9,'(11X, I5, 3X,F15.6,8X,f15.6,8X)') nmode,omega_THz,
and recompile. Unfortunately the way QHA is written makes it very
easily broken by any change in file formats.
Don't count of me for more QHA problems, though.
> dearly lorenzo thanks for your patience
> Il giorno 09/apr/2014, alle ore 08:05, Paolo Giannozzi <paolo.giannozzi at uniud.it> ha scritto:
> > On Tue, 2014-04-08 at 21:51 +0200, Lorenzo Donà wrote:
> >> Dear QE users i installed QE 5.1
> > there is no such version (yet). There is a pre-release so that
> > expert users and developers can fix bugs before the release.
> > Please verify if the error is still present in the svn version.
> > P.
> >> on mac 10.9.2
> >> I run the tests and found no problem but i tried to run the example in
> >> GWW and found an error in every examples:
> >> MacBook-Pro-di-Lorenzo-Dona:example02 lorenzodona$ run_example
> >> /Users/lorenzodona/Documents/espresso-5.0.99/GWW/examples/example02 :
> >> starting
> >> This example shows how to use pw.x head.x pw4gww.x gww. x to calculate
> >> the GW QP levels of bulk Si
> >> executables
> >> directory: /Users/lorenzodona/Documents/espresso-5.0.99/bin
> >> pseudo directory:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/pseudo
> >> temporary directory:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/tempdir
> >> checking that needed directories and files exist...
> >> Downloading Si.pz-vbc.UPF
> >> to /Users/lorenzodona/Documents/espresso-5.0.99/pseudo... done
> >> running pw.x as:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw.x
> >> running pw.x as:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/bin/head.x
> >> running pw4gww.x as:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw4gww.x
> >> running gww.x as:
> >> /Users/lorenzodona/Documents/espresso-5.0.99/bin/gww.x
> >> running the scf calculation for Si... done
> >> running the head calculation for Si... done
> >> running the nscf calculation for Si... done
> >> running the pw4gww calculation for Si... done
> >> running the gww calculation for Si...gww.x(31401,0x7fff7dbe2310)
> >> malloc: *** error for object 0x7f964404d208: incorrect checksum for
> >> freed object - object was probably modified after being freed.
> >> *** set a breakpoint in malloc_error_break to debug
> >> Program received signal SIGABRT: Process abort signal.
> >> Backtrace for this error:
> >> #0 0x10fd6b70d
> >> #1 0x10fd6bc1b
> >> #2 0x7fff989795a9
> >> ./run_example: line 240: 31401 Abort trap: 6 $GWW_COMMAND <
> >> si_gww.in > si_gww.out
> >> Error condition encountered during test: exit status = 134
> >> Aborting
> >> can you help me to solve this problem??
> >> thanks to help me and for your patience with me
> >> dearly lorenzo
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> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> > _______________________________________________
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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