[CP2K-user] [CP2K:18042] TDDFPT optimization: <full matrix> crash

[Jürg Hutter]

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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