The ABINIT Users Mailing List ( CLOSED )

[Na Sai <nsai@physics.rutgers.edu>]

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