18.05.2017 15:29, Luis Ogando wrote:
    There was a shut down of the machine during the  hf  execution in
the first step of the calculation (run_lapw -hf ...  ). When the
machine came back, I removed the case.vectorhf (case.vectorhf_old is
still there) and case.energyhf.  Then, I executed
run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200
trying to restart the calculation (non-parallel execution due to the HF
x SO issue discussed in the previous messages above).
    The calculation restarted without a problem, but when the the
case.vectorhf reached 187MB (less than a half of the expected size, see
below) I got an error.
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf
-rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
GaPwurtHSE-DielSO-1.vectorhf_old


I do not know the procedure, but for me under suspicion is the removing of the case.vectorhf and leaving the case.vectorhf_old. In run_lapw I see that first iteration (no vectorhf and no vectorhf_old) is conducted slightly different with the next iterations, different $file.kgen, in particular:

if ( $hf == "-hf" ) then
  if ((-e $file.vectorhf) && !(-z $file.vectorhf)) then
    mv $file.vectorhf $file.vectorhf_old
if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf $file.tmp_energyhf
  else if ((-e $file.vectorhf_old) && !(-z $file.vectorhf_old)) then
if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf $file.tmp_energyhf
  else

**** The main difference is here IMHO ***:

    cp $file.kgen_fbz $file.kgen
    cp $file.klist_fbz $file.klist
    total_exec lapw1 $it0 $nohns $readHinv0 $cmplx $scratchstring
    mv $file.vector $file.vectorhf_old
    mv $file.energy $file.tmp_energyhf
    if (-e $file.weighhf) rm $file.weighhf
  endif
  cp $file.kgen_ibz $file.kgen
  cp $file.klist_ibz $file.klist
  if (!(-e $file.vsp_old) || (-z $file.vsp_old)) then
    cp $file.vsp $file.vsp_old
  endif
endif

I'd try and inspect this place (though, I still have Wien2k_13, so there can be a difference with you).

Best regards
  Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432459(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
        lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to