TDDFPT optimization: <full matrix> crash

[Victor Volkov]

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

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Victor Volkov <volk...@gmail.com>
Sent: Tuesday, November 15, 2022 9:40 PM
To: cp2k
Subject: [CP2K:18039] TDDFPT optimization: <full matrix> crash

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/24d617f0-9c8d-4c16-b942-5747e8430ce2n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/24d617f0-9c8d-4c16-b942-5747e8430ce2n%40googlegroups.com?utm_medium=email&utm_source=footer>.

[Victor Volkov]

Dear Dr. Hutter:

thank you for the kind advise.

Appreciated much.

With best,

Victor

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07597024063FA7FE04E56E1E9F079%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.