<div dir="ltr"><div>Dear Dr. Hutter:</div><div>thank you for the kind advise.</div><div>Appreciated much.</div><div>With best,<br></div><div></div><div></div><div>Victor<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 16, 2022 at 5:35 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
there seems to be a problem with the gradients and some of the options you use.<br>
It works when you disable SMEARING and ADDED_MOS.<br>
Smearing is not a good idea, as TDDFPT assumes fully occupied orbitals.<br>
Why ADDED_MOS causes problems I don't know.<br>
I will put this on the TODO list (very long).<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br>
Sent: Tuesday, November 15, 2022 9:40 PM<br>
To: cp2k<br>
Subject: [CP2K:18039] TDDFPT optimization: <full matrix> crash<br>
<br>
Dear developers:<br>
good evening.<br>
<br>
Recently I compiled CP2K version 2022.1 under cygwin.<br>
Trying to run TDDFPT started lovely, but crashed after 48 hours<br>
with the following error instruction<br>
<br>
* [ABORT] *<br>
* \___/ Cannot copy full matrix <full matrix> to full matrix <full matrix>. *<br>
* | The local_data blocks have different sizes. *<br>
fm/cp_fm_types.F:1154 *<br>
<br>
I have attached both, input and output files.<br>
Would you comment.<br>
Thank you.<br>
Best<br>
Victor<br>
<br>
PS: I MUST say that the recent update<br>
in the CP2K site about compilation under cygwin is excellent and very helpful.<br>
I should report that instructions to configure optional<br>
libint<br>
$ cd libint-v2.6.0-cp2k-lmax-7<br>
$ ./configure --enable-fortran=yes --with-cxx=gcc<br>
$ make<br>
and libxc<br>
$ cd libxc-5.1.0<br>
$ export F77=gfortran<br>
$ ./configure --prefix=/usr/local<br>
$ make<br>
$ make install<br>
did not help: in both cases make fails to work.<br>
<br>
However, this is not a drama, since the instructions on the libraries<br>
can be removed.<br>
<br>
Yes, one important thing !! : in the arch file, it is a must to have like these<br>
FC = gfortran -fopenmp<br>
LD = gfortran -fopenmp<br>
<br>
For your convenience I add the arch which worked on my pc.<br>
<br>
Best wishes,<br>
Victor<br>
<br>
<br>
<br>
<br>
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