The ABINIT Users Mailing List ( CLOSED )

["Zhenhua Zeng" <myid520@163.com>]

Dear Nicheal,

I encountered same error while reading wfk file from disk in inter-node 
parallet model
(i.e. a general error, not just in phonon calculation).
I guess your abinit is  runed in inter-node mode and/or intel processor.
I find abinip can work well in intra-node parallet model.
However,for inter-node parallel, abinit may be guggy on intel processor for 
ifort10.1, pgi7.1.

I.e. I compiled  abinip on intel Xeon processor,
and find that the inter-node parallel just can work well for latest pgi8.0.4 
(however I just use trial version),
It is problematic for ifort10.1 and pgi7.1.6.

So I want to know whether there have someone who have experience on compiling 
and running abinip on intel processor.
Your advice are greatly appreciated.

Best Wishes                      
Zhenhua Zeng

-------------------------------------------------------------
From：nicheal
sent:：2009-02-23 11:02:05
To：forum@abinit.org
Subject：[abinit-forum] Error while reading gs wfk in phonon calculation

>
>Dear all,
>
>I'm  running phonon calculations with abinip (v5.6.5). But, After a 
>successful
>GS calculation(DATASET 1),the calculations stop at the beginning of 
>DATASET2. I
>read the post "Error while reading gs wfk in rf calculation",but no idea got.
>Is there somthing wrong in Input file? Could you give me some suggestions? 
>
>Sincerely,
>
>Nicheal XU
>
>###log file###
>
>-P-0000  hdr_check:  Wavefunction file is OK for direct restart of 
>calculation
>-P-0000
>================================================================================
>-P-0000  initwf : disk file gives npw= 14565 nband=   160 for k pt number=   
> 1
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14561 nband=   160 for k pt number=   
> 2
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14562 nband=   160 for k pt number=   
> 3
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14547 nband=   160 for k pt number=   
> 4
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14555 nband=   160 for k pt number=   
> 5
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14541 nband=   160 for k pt number=   
> 6
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14532 nband=   160 for k pt number=   
> 7
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  initwf : disk file gives npw= 14528 nband=   160 for k pt number=   
> 8
>-P-0000  initwf :   160 bands have been initialized from disk 
>-P-0000  leave_test : synchronization done...
>-P-0000  leave_test : exiting...
>
>
>###Input file###
>
>#prall
>paral_kgb 1
>fft_opt_lob 2
>nloalg 4
>fftalg 401
>intxc 0
>nband 160
>npband 16
>npfft 1
>npkpt 1
>wfoptalg 4
>
>ndtset 5
>
>#GS calculation
>kptopt1 1
>tolvrs1 1.0d-18
>
>
>#RF calculation
>  rfphon2  1
>  rfatpol2 1 50
>  rfdir2 1 1 1
>  nqpt2 1
>   qpt2 0 0 0
>  kptopt2  2
>  tolvrs2 1.0d-8
>   getwfk2 -1
> 
>#RF calculation phonon at z
>rfphon3 1
>rfatpol3 1 50
>rfdir3 1 1 1
>nqpt3 1
>qpt3   0.0 0.0 1.66666667E-01
>getwfk3 1
>kptopt3 3
>tolvrs3 1.0d-8
>
>#RF calculation phonon at z
>rfphon4 1
>rfatpol4 1 50
>rfdir4 1 1 1
>nqpt4 1
>qpt4 0.0 0.0 3.33333333E-01
>getwfk4 1 
>kptopt4 3
>tolvrs4 1.0d-8
>
>
>#RF calculation phonon at z
>rfphon5 1
>rfatpol5 1 50
>rfdir5 1 1 1
>nqpt5 1
>qpt5 0.0 0.0 0.5
>getwfk5 1
>kptopt5 3
>tolvrs5 1.0d-8
>
>
>#Definition of the unit cell
>
>
>acell 20 20 6 Angstroms
>xred 
>.
>.
>.
>.
>#Definition of the atom types
>ntypat 1
>znucl 14
>
>#Definition of the atoms
>
>natom 50
>typat 50*1
>
>xred#Definition of the planewave basis set
>
>ecut 30       
>ecutsm 0.5
>
>#Definition of the k-point grid 
>kptopt 1      
>ngkpt 1 1 16  
>ixc 1        
>
>#Definition of the SCF procedure
>nstep 40 
>.
S
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