xnorm error

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ntuxi
Posts: 10
Joined: Thu Mar 25, 2010 10:26 am

xnorm error

Post by ntuxi » Sun Jul 20, 2014 6:58 am

Dear Developers

I have checked the forum, the XNORM error is tough,


normev.F90:85:BUG

normev:
Starting xnorm should be close to one (tol is tol6).
However, for state number 8, xnorm= 1.012190E+00
It might be that your LAPACK library has not been correctly installed.
Action : contact ABINIT group.


I am using intel ifort 11-064, also tried ifort 12, and 13, this error still comes out in V7.2 and V7.6,

could you recommend some compiler and mkl with version?

Thanks
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jbeuken
Posts: 365
Joined: Tue Aug 18, 2009 9:24 pm
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Re: xnorm error

Post by jbeuken » Sun Jul 20, 2014 10:49 pm

Hi,

ifort 11.x is no longer supported

on the other side, abinit 7.8 has been tested with the following three configurations with success :

Code: Select all

ifort >= 12.1.5 with mkl 10.3  ( -O2 -xhost )
ifort >= 13.1.3.192 with mkl 11.0  ( -O2 -xhost )
ifort >= 14.0.3 with mkl 11.0    ( -O3 -xhost )


we use fft from mkl

regards

jmb
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Jean-Michel Beuken
Computer Scientist
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ntuxi
Posts: 10
Joined: Thu Mar 25, 2010 10:26 am

Re: xnorm error

Post by ntuxi » Mon Jul 21, 2014 4:40 am

Dear jbeuken;

Thanks very much for the information !

by the way, have you tested the large cell structures (like 50x50x50 angstrom)?

the XNORM error always appears in such conditions.

Thanks
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jbeuken
Posts: 365
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Re: xnorm error

Post by jbeuken » Tue Jul 22, 2014 8:42 pm

Hi,

by the way, have you tested the large cell structures (like 50x50x50 angstrom)?


I don't known : I'm just a poor "Computer Scientist" :lol:

I manage the test farm but I don't create tests of the test suite…

the tests of the test suite are used to cover the functionalities of ABINIT not to test some "production" tests and, of course, it's a pity...
but, the fastest bot takes 40 mins to complete the 600 tests…

then, if you want, you can send me your input file…

jmb
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Jean-Michel Beuken
Computer Scientist
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