[Wien] Problems with hybrid calculation

[tran at theochem.tuwien.ac.at]

Hi,

init_hf_lapw executes run_kgenhf_lapw which creates the files
case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz.
So, I don't understand why they are not present in your directory.
Are you sure that init_hf_lapw ran without problems?

Beside this, I really think that you should forget about running hybrid
functionals for 96 atoms, in particular with this small number of
processors (unless you are willing to wait until retirement).
Depending on the system/properties that you are considering,
the use of a GGA functional maybe give results which are fairly reliable.

F. Tran

On Tue, 3 Mar 2015, Paul Fons wrote:

> Hi All,
>   I am trying to calculate the density of states of a small cluster of 96 atoms.  I am using the hybrid mpi/k-point mode.  The
> calculation ran to completion without problems for PBE.  My .machines file is listed below.  As the cluster is amorphous and
> roughly cubic in shape, I used a 2x2x2 MP mesh.  I then attempted to use the PBE0 hybrid functional.  After using the
> init_hf_lapw script, I started the SCF loop.  The calculation ran for several hours and then stopped.  I have attached the STDOUT
> output below.  I am using intel ifort (15) as well as the intel mpi environment.  I do have a scratch directory set up on this
> same node.
> 
>  These calculations were run on a single 24 core machine.  I have five of these machines connected by Infiband and would like to
> scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0
> calculations.
> 
> Any advice?
> 
> 
> Best wishes,
> Paul Fons
> 
> 
> 
> .machines
> 
> lapw0:localhost:24
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> 1:localhost:2
> granularity:1
> extrafine:1
> 
> 
> STDOUT
> 
>  LAPW0 END
>  LAPW0 END
> cp: cannot stat `aCGT.kgen_fbz': No such file or directory
> cp: cannot stat `aCGT.klist_fbz': No such file or directory
>  LAPW1 END
> mv: cannot stat `aCGT.vector': No such file or directory
> cp: cannot stat `aCGT.kgen_ibz': No such file or directory
> cp: cannot stat `aCGT.klist_ibz': No such file or directory
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> cp: cannot stat `aCGT.kgen_fbz': No such file or directory
> cp: cannot stat `aCGT.klist_fbz': No such file or directory
> mv: cannot stat `aCGT.vectorhf_old': No such file or directory
> forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031
> Image              PC                Routine            Line        Source             
> lapw2c             0000000000648027  Unknown               Unknown  Unknown
> lapw2c             0000000000669FF3  Unknown               Unknown  Unknown
> lapw2c             0000000000482FEE  outp_                     180  outp.f
> lapw2c             00000000004701EC  l2main_                  2125  l2main_tmp_.F
> lapw2c             000000000047CEA5  MAIN__                    607  lapw2_tmp_.F
> lapw2c             000000000040407E  Unknown               Unknown  Unknown
> libc.so.6          000000343F61ED5D  Unknown               Unknown  Unknown
> lapw2c             0000000000403F89  Unknown               Unknown  Unknown
> 
> >   stop error
> 
>