[Wien] Problems with hybrid calculation

[Paul Fons]

Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time.  I just restarted the calculation using bash and have confirmed the ibz and fbz files exist.
The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects.  Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take?

Paul Fons 


> On Mar 3, 2015, at 4:56 PM, tran at theochem.tuwien.ac.at wrote:
> 
> 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
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Dr. Paul Fons
Senior Research Scientist
Functional Nano-phase-change Research Team
Nanoelectronics Research Institute
National Institute for Advanced Industrial Science & TechnologyMETI

AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568

tel. +81-298-61-5636fax. +81-298-61-2939

email: paul-fons at aist.go.jp <mailto:paul-fons at aist.go.jp>

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