[CP2K-user] [CP2K:18043] TDDFPT optimization: <full matrix> crash

[Victor Volkov]

Dear Dr. Hutter:
thank you for the kind advise.
Appreciated much.
With best,
Victor


On Wed, Nov 16, 2022 at 5:35 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
> there seems to be a problem with the gradients and some of the options you
> use.
> It works when you disable SMEARING and ADDED_MOS.
> Smearing is not a good idea, as TDDFPT assumes fully occupied orbitals.
> Why ADDED_MOS causes problems I don't know.
> I will put this on the TODO list (very long).
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> Sent: Tuesday, November 15, 2022 9:40 PM
> To: cp2k
> Subject: [CP2K:18039] TDDFPT optimization: <full matrix> crash
>
> Dear developers:
> good evening.
>
> Recently I compiled CP2K version 2022.1 under cygwin.
> Trying to run TDDFPT started lovely, but crashed after 48 hours
> with the following error instruction
>
>  * [ABORT]
>     *
>  *   \___/  Cannot copy full matrix <full matrix> to full matrix <full
> matrix>. *
>  *    |                 The local_data blocks have different sizes.
>     *
> fm/cp_fm_types.F:1154 *
>
> I have attached both, input and output files.
> Would you comment.
> Thank you.
> Best
> Victor
>
> PS: I MUST say that the recent update
> in the CP2K site about compilation under cygwin is excellent and very
> helpful.
> I should report that instructions to configure optional
> libint
> $ cd libint-v2.6.0-cp2k-lmax-7
> $ ./configure --enable-fortran=yes --with-cxx=gcc
> $ make
> and libxc
> $ cd libxc-5.1.0
> $ export F77=gfortran
> $ ./configure --prefix=/usr/local
> $ make
> $ make install
> did not help: in both cases make fails to work.
>
> However,  this is not a drama, since the instructions on the libraries
> can be removed.
>
> Yes, one important thing !! : in the arch file, it is a must to have like
> these
> FC       = gfortran -fopenmp
> LD       = gfortran -fopenmp
>
> For your convenience I add the arch which worked on my pc.
>
> Best wishes,
> Victor
>
>
>
>
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