[CP2K-user] [CP2K:18039] 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



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