The ABINIT Users Mailing List ( CLOSED )

[Emmanuel Arras <emmanuel.arras@cea.fr>]

Hi,
If you don't want the WFK to be written, you can use prtwf 0 (http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varfil.html#prtwf)

If you want to get the total energy, just do :
grep ETOT log_file
you will get all the steps of the electronic convergence. Juste take the last value (second row, in hartree).
If you want the heads of the columns, type :
grep residm log_file | tail -1

hope it helps.

Emmanuel


Ludwig, Christian a écrit :

CB0DEF182A5E5644ACC163C5655ED2F00189877F0C5C@EXCHANGE-01.zdv.uni-mainz.de" type="cite">

Hello,

I am using abinit 5.8.3 with mpi and my jobs get terminated after convergence with the error message
p4_error: alloc_p4_msg: Message size exceeds P4s maximum message size: 318345456
I already set the variable P4_GLOBMEMSIZE to 1536870912 but this seems to be bigger than the allowed maximum. All this happens after convergence when abinit tried to write the wfk file. Now I need to increase the maximum message size of mpi or prevent the wfk file from beeing written. Since I do not need the file I would prefer this. Can it be done?
And now it would be nice to get the total energy from this converged calculation, but the termination is before the energy is written to case.out. The log file is so long and confusing. Can I find the energy for the last iteration somewhere?

Cheers,
Christian

  

-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862