The ABINIT Users Mailing List ( CLOSED )

[<michel.cote@umontreal.ca>]

Hello Na,

See my previous email about the optimisation flags with Intel compiler 
version 7.0.

Michel

> -----Message d'origine-----
> De : Na Sai [mailto:nsai@physics.rutgers.edu]
> Envoyé : 29 janvier, 2003 12:14
> À : forum@abinit.org
> Objet : [abinit-forum] abinit compiled with Intel Linux compiler 7.0
> 
> 
> 
> Dear all,
> 
> I have been trying to compile abinit3.4.3 on a pentium 4 
> workstation that
> runs redhat 7.3 with the macros file
> Machine_dept_files/Intel_P6/makefile_macros.IFC_fox. I only 
> changed the
> compiler option -- instead of Intel Linux 5.0 I have version 7.0. The
> compile went fine and I got abinis (I saw some complaint about "don't
> support -cl,../Machine_dept_files/Intel_P6/my_work.pcl ", but since I
> don't understand what this option is doing, I ignored it).
> 
> The test however showed that the results are totally wrong. 
> For example
> for Test_v1/t42.in (just randomlly picked this one), I got 
> the following
> comparison between my test and the reference values.
> 
> <  Starting date : Wed 29 Jan 2003.
> >  Starting date : Mon  9 Sep 2002.
> 520
> <  ETOT  1  -174.53861744279    -1.745E+02 1.063E-01 
> 3.125E+04 2.500E+00
> 2.500E+00
> >  ETOT  1  -285.96720266706    -2.860E+02 7.725E-02 
> 1.103E+04 1.622E+00
> 1.622E+00
> 522
> <  cartesian forces (ha/bohr); non-corrected avg=  1.18E-03  7.10E-05
> 6.69E-02
> >  cartesian forces (ha/bohr); non-corrected avg=  6.99E-04 -3.86E-04
> 4.44E-02
> 
> Has anyone reproduced similar numbers in the tests when using 
> a intel 7.0
> compiler? Also could anybody tell me what is the meaning to have
> -cl,../Machine_dept_files/Intel_P6/my_work.pcl in the compiler flag? I
> also tried to use the makefile_macro.IFC_v7trial that I found 
> in abinit
> 4.0 but the compile failed. The options in the new makefile 
> (-xW -tpp7)
> are not for Pentium processors, they are for Itaniums, isn't it?
> 
> Thanks in advance for answering my questions. If possible, 
> could anyone
> provide me a makefile_macros for intel 7.0 compiler on 
> Pentium processors?
> 
> 
> Na Sai
> 
> 
>